Isocyanates

Organic compounds that contain a nitrogen atom bonded to a carbon atom that is bonded to an oxygen atom, both bonds are double bonds, in the following structure: R-N=C=O, where R is any carbon chain or group.

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1 – 15 of 124 results

1,6-Diisocyanatohexane, 98+%

CAS: 822-06-0 Molecular Formula: C8H12N2O2 Molecular Weight (g/mol): 168.20 MDL Number: MFCD00002047 InChI Key: RRAMGCGOFNQTLD-UHFFFAOYSA-N Synonym: hexamethylene diisocyanate,1,6-hexamethylene diisocyanate,hmdi,hexane, 1,6-diisocyanato,hexane 1,6-diisocyanate,1,6-hexylene diisocyanate,hexamethylene-1,6-diisocyanate,1,6-hexanediol diisocyanate,hdi,isocyanic acid, hexamethylene ester PubChem CID: 13192 ChEBI: CHEBI:53578 IUPAC Name: 1,6-diisocyanatohexane SMILES: O=C=NCCCCCCN=C=O

Pricing and Availability
Specifications

PubChem CID	13192
CAS	822-06-0
Molecular Weight (g/mol)	168.20
ChEBI	CHEBI:53578
MDL Number	MFCD00002047
SMILES	O=C=NCCCCCCN=C=O
Synonym	hexamethylene diisocyanate,1,6-hexamethylene diisocyanate,hmdi,hexane, 1,6-diisocyanato,hexane 1,6-diisocyanate,1,6-hexylene diisocyanate,hexamethylene-1,6-diisocyanate,1,6-hexanediol diisocyanate,hdi,isocyanic acid, hexamethylene ester
IUPAC Name	1,6-diisocyanatohexane
InChI Key	RRAMGCGOFNQTLD-UHFFFAOYSA-N
Molecular Formula	C8H12N2O2

1-Adamantyl isocyanate, 98%

CAS: 4411-25-0 Molecular Formula: C11H15NO Molecular Weight (g/mol): 177.25 MDL Number: MFCD00134405 InChI Key: VBHCPGFCIQDXGZ-UHFFFAOYSA-N Synonym: 1-adamantyl isocyanate,1-isocyanato-adamantane,1-isocyantoadamantane,1-adamantylisocyanate,adamantanisocyanate,adamantyl isocyanate,pubchem8848,1-adamantyl-isocyanate,1-adamantanyl isocyanate,adamantane, 1-isocyanato PubChem CID: 2059995 IUPAC Name: 1-isocyanatoadamantane SMILES: O=C=NC12CC3CC(CC(C3)C1)C2

Pricing and Availability
Specifications

PubChem CID	2059995
CAS	4411-25-0
Molecular Weight (g/mol)	177.25
MDL Number	MFCD00134405
SMILES	O=C=NC12CC3CC(CC(C3)C1)C2
Synonym	1-adamantyl isocyanate,1-isocyanato-adamantane,1-isocyantoadamantane,1-adamantylisocyanate,adamantanisocyanate,adamantyl isocyanate,pubchem8848,1-adamantyl-isocyanate,1-adamantanyl isocyanate,adamantane, 1-isocyanato
IUPAC Name	1-isocyanatoadamantane
InChI Key	VBHCPGFCIQDXGZ-UHFFFAOYSA-N
Molecular Formula	C11H15NO

Isophorone diisocyanate, mixture of isomers, 98%

CAS: 4098-71-9 Molecular Formula: C12H18N2O2 Molecular Weight (g/mol): 222.29 MDL Number: MFCD00064956 InChI Key: NIMLQBUJDJZYEJ-UHFFFAOYNA-N Synonym: isophorone diisocyanate,ipdi,isophorone diamine diisocyanate,5-isocyanato-1-isocyanatomethyl-1,3,3-trimethylcyclohexane,3-isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate,cyclohexane, 5-isocyanato-1-isocyanatomethyl-1,3,3-trimethyl,3-isocyanatomethyl-3,5,5-trimethylcyclohexyl isocyanate,ccris 6252,isocyanic acid, methylene 3,5,5-trimethyl-3,1-cyclohexylene ester,isophorone diisocyanate diisocyanates PubChem CID: 169132 ChEBI: CHEBI:53214 IUPAC Name: 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane SMILES: CC1(C)CC(CC(C)(CN=C=O)C1)N=C=O

Pricing and Availability
Specifications

PubChem CID	169132
CAS	4098-71-9
Molecular Weight (g/mol)	222.29
ChEBI	CHEBI:53214
MDL Number	MFCD00064956
SMILES	CC1(C)CC(CC(C)(CN=C=O)C1)N=C=O
Synonym	isophorone diisocyanate,ipdi,isophorone diamine diisocyanate,5-isocyanato-1-isocyanatomethyl-1,3,3-trimethylcyclohexane,3-isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate,cyclohexane, 5-isocyanato-1-isocyanatomethyl-1,3,3-trimethyl,3-isocyanatomethyl-3,5,5-trimethylcyclohexyl isocyanate,ccris 6252,isocyanic acid, methylene 3,5,5-trimethyl-3,1-cyclohexylene ester,isophorone diisocyanate diisocyanates
IUPAC Name	5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
InChI Key	NIMLQBUJDJZYEJ-UHFFFAOYNA-N
Molecular Formula	C12H18N2O2

Isophorone diisocyanate, 98+%, mixture of isomers

Pricing and Availability
Specifications

PubChem CID	169132
CAS	4098-71-9
Molecular Weight (g/mol)	222.29
ChEBI	CHEBI:53214
MDL Number	MFCD00064956
SMILES	CC1(C)CC(CC(C)(CN=C=O)C1)N=C=O
Synonym	isophorone diisocyanate,ipdi,isophorone diamine diisocyanate,5-isocyanato-1-isocyanatomethyl-1,3,3-trimethylcyclohexane,3-isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate,cyclohexane, 5-isocyanato-1-isocyanatomethyl-1,3,3-trimethyl,3-isocyanatomethyl-3,5,5-trimethylcyclohexyl isocyanate,ccris 6252,isocyanic acid, methylene 3,5,5-trimethyl-3,1-cyclohexylene ester,isophorone diisocyanate diisocyanates
IUPAC Name	5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
InChI Key	NIMLQBUJDJZYEJ-UHFFFAOYNA-N
Molecular Formula	C12H18N2O2

PubChem CID	13192
CAS	822-06-0
Molecular Weight (g/mol)	168.20
ChEBI	CHEBI:53578
MDL Number	MFCD00002047
SMILES	O=C=NCCCCCCN=C=O
Synonym	hexamethylene diisocyanate,1,6-hexamethylene diisocyanate,hmdi,hexane, 1,6-diisocyanato,hexane 1,6-diisocyanate,1,6-hexylene diisocyanate,hexamethylene-1,6-diisocyanate,1,6-hexanediol diisocyanate,hdi,isocyanic acid, hexamethylene ester
IUPAC Name	1,6-diisocyanatohexane
InChI Key	RRAMGCGOFNQTLD-UHFFFAOYSA-N
Molecular Formula	C8H12N2O2

Trichloroacetyl isocyanate, 97%

CAS: 3019-71-4 Molecular Formula: C3Cl3NO2 Molecular Weight (g/mol): 188.39 MDL Number: MFCD00002033 InChI Key: GRNOZCCBOFGDCL-UHFFFAOYSA-N Synonym: trichloroacetyl isocyanate,acetyl isocyanate, trichloro,trichloroacetylisocyanate,isocyanic acid trichloroacetyl ester,unii-qxv1p5j6jl,qxv1p5j6jl,acetyl isocyanate, 2,2,2-trichloro,2,2,2-trichloroethanecarbonyl isocyanate,trichloroethanecarbonyl isocyanate,trichloroacetyl isocyanate, nmr grade PubChem CID: 76400 SMILES: ClC(Cl)(Cl)C(=O)N=C=O

Pricing and Availability
Specifications

PubChem CID	76400
CAS	3019-71-4
Molecular Weight (g/mol)	188.39
MDL Number	MFCD00002033
SMILES	ClC(Cl)(Cl)C(=O)N=C=O
Synonym	trichloroacetyl isocyanate,acetyl isocyanate, trichloro,trichloroacetylisocyanate,isocyanic acid trichloroacetyl ester,unii-qxv1p5j6jl,qxv1p5j6jl,acetyl isocyanate, 2,2,2-trichloro,2,2,2-trichloroethanecarbonyl isocyanate,trichloroethanecarbonyl isocyanate,trichloroacetyl isocyanate, nmr grade
InChI Key	GRNOZCCBOFGDCL-UHFFFAOYSA-N
Molecular Formula	C3Cl3NO2

2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl isocyanate, 97%, Thermo Scientific™

CAS: 87254-55-5 Molecular Formula: C11H11NO2 Molecular Weight (g/mol): 189.214 MDL Number: MFCD09025825 InChI Key: JTJCJMYVKXVWIJ-UHFFFAOYSA-N Synonym: 2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl isocyanate,7-isocyanato-2,2-dimethyl-2,3-dihydro-1-benzofuran,2,2-dimethyl-2,3-dihydrobenzo b furan-7-isocyanate,benzofuran,2,3-dihydro-7-isocyanato-2,2-dimethyl PubChem CID: 18525712 IUPAC Name: 7-isocyanato-2,2-dimethyl-3H-1-benzofuran SMILES: CC1(CC2=C(O1)C(=CC=C2)N=C=O)C

Pricing and Availability
Specifications

PubChem CID	18525712
CAS	87254-55-5
Molecular Weight (g/mol)	189.214
MDL Number	MFCD09025825
SMILES	CC1(CC2=C(O1)C(=CC=C2)N=C=O)C
Synonym	2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl isocyanate,7-isocyanato-2,2-dimethyl-2,3-dihydro-1-benzofuran,2,2-dimethyl-2,3-dihydrobenzo b furan-7-isocyanate,benzofuran,2,3-dihydro-7-isocyanato-2,2-dimethyl
IUPAC Name	7-isocyanato-2,2-dimethyl-3H-1-benzofuran
InChI Key	JTJCJMYVKXVWIJ-UHFFFAOYSA-N
Molecular Formula	C11H11NO2

Benzyl isocyanate, 98%

CAS: 3173-56-6 Molecular Formula: C8H7NO Molecular Weight (g/mol): 133.15 MDL Number: MFCD00009701 InChI Key: YDNLNVZZTACNJX-UHFFFAOYSA-N Synonym: benzyl isocyanate,isocyanatomethyl benzene,benzylisocyanate,isocyanic acid benzyl ester,benzene, isocyanatomethyl,1-isocyanatomethyl benzene,phenylmethyl isocyanate,unii-8i2li357gq,phenylmethanisocyanate PubChem CID: 76639 IUPAC Name: isocyanatomethylbenzene SMILES: O=C=NCC1=CC=CC=C1

Pricing and Availability
Specifications

PubChem CID	76639
CAS	3173-56-6
Molecular Weight (g/mol)	133.15
MDL Number	MFCD00009701
SMILES	O=C=NCC1=CC=CC=C1
Synonym	benzyl isocyanate,isocyanatomethyl benzene,benzylisocyanate,isocyanic acid benzyl ester,benzene, isocyanatomethyl,1-isocyanatomethyl benzene,phenylmethyl isocyanate,unii-8i2li357gq,phenylmethanisocyanate
IUPAC Name	isocyanatomethylbenzene
InChI Key	YDNLNVZZTACNJX-UHFFFAOYSA-N
Molecular Formula	C8H7NO

3-Cyanophenyl isocyanate, 97%

CAS: 16413-26-6 Molecular Formula: C8H4N2O Molecular Weight (g/mol): 144.133 MDL Number: MFCD00013856 InChI Key: NZHPVPMRNASEQK-UHFFFAOYSA-N Synonym: 3-cyanophenyl isocyanate,3-cyanophenylisocyanate,benzonitrile, 3-isocyanato,3-isocyanatobenzenecarbonitrile,m-cyanophenyl isocyanate,m-cyanophenylisocyanate,pubchem5028,3-isocyanato-benzonitrile,acmc-1c7a7,paragos 331038 PubChem CID: 2733315 IUPAC Name: 3-isocyanatobenzonitrile SMILES: C1=CC(=CC(=C1)N=C=O)C#N

Pricing and Availability
Specifications

PubChem CID	2733315
CAS	16413-26-6
Molecular Weight (g/mol)	144.133
MDL Number	MFCD00013856
SMILES	C1=CC(=CC(=C1)N=C=O)C#N
Synonym	3-cyanophenyl isocyanate,3-cyanophenylisocyanate,benzonitrile, 3-isocyanato,3-isocyanatobenzenecarbonitrile,m-cyanophenyl isocyanate,m-cyanophenylisocyanate,pubchem5028,3-isocyanato-benzonitrile,acmc-1c7a7,paragos 331038
IUPAC Name	3-isocyanatobenzonitrile
InChI Key	NZHPVPMRNASEQK-UHFFFAOYSA-N
Molecular Formula	C8H4N2O

4-(4-Isocyanatophenoxy)tetrahydropyran, 97%, Thermo Scientific™

CAS: 892501-94-9 Molecular Formula: C12H13NO3 Molecular Weight (g/mol): 219.24 MDL Number: MFCD09702366 InChI Key: ZGNHUEWFJQLPDN-UHFFFAOYSA-N Synonym: 4-4-isocyanatophenoxy oxane,4-4-isocyanatophenoxy tetrahydropyran,4-4-isocyanatophenoxy tetrahydro-2h-pyran,2h-pyran,tetrahydro-4-4-isocyanatophenoxy,4-tetrahydro-2h-pyran-4-yl oxy phenyl isocyanate,1-isocyanato-4-tetrahydro-2h-pyran-4-yl oxy benzene,4-2h-3,4,5,6-tetrahydropyran-4-yloxy benzenisocyanate PubChem CID: 24229521 IUPAC Name: 4-(4-isocyanatophenoxy)oxane SMILES: C1COCCC1OC2=CC=C(C=C2)N=C=O

Pricing and Availability
Specifications

PubChem CID	24229521
CAS	892501-94-9
Molecular Weight (g/mol)	219.24
MDL Number	MFCD09702366
SMILES	C1COCCC1OC2=CC=C(C=C2)N=C=O
Synonym	4-4-isocyanatophenoxy oxane,4-4-isocyanatophenoxy tetrahydropyran,4-4-isocyanatophenoxy tetrahydro-2h-pyran,2h-pyran,tetrahydro-4-4-isocyanatophenoxy,4-tetrahydro-2h-pyran-4-yl oxy phenyl isocyanate,1-isocyanato-4-tetrahydro-2h-pyran-4-yl oxy benzene,4-2h-3,4,5,6-tetrahydropyran-4-yloxy benzenisocyanate
IUPAC Name	4-(4-isocyanatophenoxy)oxane
InChI Key	ZGNHUEWFJQLPDN-UHFFFAOYSA-N
Molecular Formula	C12H13NO3

(S)-(-)-alpha-Methylbenzyl isocyanate, 98%

CAS: 14649-03-7 Molecular Formula: C₉H₉NO Molecular Weight (g/mol): 147.18 MDL Number: MFCD00002036 InChI Key: JJSCUXAFAJEQGB-QMMMGPOBSA-N Synonym: s---1-phenylethyl isocyanate,1s-1-isocyanatoethyl benzene,s---alpha-methylbenzyl isocyanate,benzene, 1s-1-isocyanatoethyl,isocyanic acid s---a-methylbenzyl ester,s-alpha-methylbenzyl isocyanate,s---1-phenylethylisocyanate,isocyanic acid s---alpha-methylbenzyl ester,isocyanic acid s---methylbenzyl ester,1-isocyanatoethyl benzene # PubChem CID: 2724173 IUPAC Name: [(1S)-1-isocyanatoethyl]benzene SMILES: CC(C1=CC=CC=C1)N=C=O

Pricing and Availability
Specifications

PubChem CID	2724173
CAS	14649-03-7
Molecular Weight (g/mol)	147.18
MDL Number	MFCD00002036
SMILES	CC(C1=CC=CC=C1)N=C=O
Synonym	s---1-phenylethyl isocyanate,1s-1-isocyanatoethyl benzene,s---alpha-methylbenzyl isocyanate,benzene, 1s-1-isocyanatoethyl,isocyanic acid s---a-methylbenzyl ester,s-alpha-methylbenzyl isocyanate,s---1-phenylethylisocyanate,isocyanic acid s---alpha-methylbenzyl ester,isocyanic acid s---methylbenzyl ester,1-isocyanatoethyl benzene #
IUPAC Name	[(1S)-1-isocyanatoethyl]benzene
InChI Key	JJSCUXAFAJEQGB-QMMMGPOBSA-N
Molecular Formula	C₉H₉NO

4-n-Butoxyphenyl isocyanate, 98%

CAS: 28439-86-3 Molecular Formula: C11H13NO2 Molecular Weight (g/mol): 191.23 MDL Number: MFCD00037042 InChI Key: ASFIDVOMDQBCNP-UHFFFAOYSA-N Synonym: 4-n-butoxyphenyl isocyanate,4-butoxyphenyl isocyanate,benzene, 1-butoxy-4-isocyanato,1-butoxy-4-isocyanato-benzene,pubchem16232,4-butoxybenzenisocyanate PubChem CID: 2769629 IUPAC Name: 1-butoxy-4-isocyanatobenzene SMILES: CCCCOC1=CC=C(C=C1)N=C=O

Pricing and Availability
Specifications

PubChem CID	2769629
CAS	28439-86-3
Molecular Weight (g/mol)	191.23
MDL Number	MFCD00037042
SMILES	CCCCOC1=CC=C(C=C1)N=C=O
Synonym	4-n-butoxyphenyl isocyanate,4-butoxyphenyl isocyanate,benzene, 1-butoxy-4-isocyanato,1-butoxy-4-isocyanato-benzene,pubchem16232,4-butoxybenzenisocyanate
IUPAC Name	1-butoxy-4-isocyanatobenzene
InChI Key	ASFIDVOMDQBCNP-UHFFFAOYSA-N
Molecular Formula	C11H13NO2

1-Octyl isocyanate, 97%, Thermo Scientific Chemicals

CAS: 3158-26-7 Molecular Formula: C9H17NO Molecular Weight (g/mol): 155.241 MDL Number: MFCD00013887 InChI Key: DYQFCTCUULUMTQ-UHFFFAOYSA-N Synonym: octyl isocyanate,octylisocyanate,octane, 1-isocyanato,n-octylisocyanate,1-octyl isocyanate,n-octyl isocyanate,1-isocyanato-octane,isocyanic acid, octyl ester,octanisocyanate PubChem CID: 76616 IUPAC Name: 1-isocyanatooctane SMILES: CCCCCCCCN=C=O

Pricing and Availability
Specifications

PubChem CID	76616
CAS	3158-26-7
Molecular Weight (g/mol)	155.241
MDL Number	MFCD00013887
SMILES	CCCCCCCCN=C=O
Synonym	octyl isocyanate,octylisocyanate,octane, 1-isocyanato,n-octylisocyanate,1-octyl isocyanate,n-octyl isocyanate,1-isocyanato-octane,isocyanic acid, octyl ester,octanisocyanate
IUPAC Name	1-isocyanatooctane
InChI Key	DYQFCTCUULUMTQ-UHFFFAOYSA-N
Molecular Formula	C9H17NO

3-Cyanophenyl isocyanate, 97%

CAS: 16413-26-6 Molecular Formula: C₈H₄N₂O Molecular Weight (g/mol): 144.13 MDL Number: MFCD00013856 InChI Key: NZHPVPMRNASEQK-UHFFFAOYSA-N Synonym: 3-cyanophenyl isocyanate,3-cyanophenylisocyanate,benzonitrile, 3-isocyanato,3-isocyanatobenzenecarbonitrile,m-cyanophenyl isocyanate,m-cyanophenylisocyanate,pubchem5028,3-isocyanato-benzonitrile,acmc-1c7a7,paragos 331038 PubChem CID: 2733315 IUPAC Name: 3-isocyanatobenzonitrile SMILES: C1=CC(=CC(=C1)N=C=O)C#N

Pricing and Availability
Specifications

PubChem CID	2733315
CAS	16413-26-6
Molecular Weight (g/mol)	144.13
MDL Number	MFCD00013856
SMILES	C1=CC(=CC(=C1)N=C=O)C#N
Synonym	3-cyanophenyl isocyanate,3-cyanophenylisocyanate,benzonitrile, 3-isocyanato,3-isocyanatobenzenecarbonitrile,m-cyanophenyl isocyanate,m-cyanophenylisocyanate,pubchem5028,3-isocyanato-benzonitrile,acmc-1c7a7,paragos 331038
IUPAC Name	3-isocyanatobenzonitrile
InChI Key	NZHPVPMRNASEQK-UHFFFAOYSA-N
Molecular Formula	C₈H₄N₂O

4-(Trifluoromethoxy)phenyl isocyanate, 97%, Thermo Scientific™

CAS: 35037-73-1 Molecular Formula: C8H4F3NO2 Molecular Weight (g/mol): 203.12 MDL Number: MFCD00035702 InChI Key: LGPKFIGMLPDYEA-UHFFFAOYSA-N Synonym: 4-trifluoromethoxy phenyl isocyanate,1-isocyanato-4-trifluoromethoxy benzene,4-trifluoromethoxy phenylisocyanate,4-trifluoromethoxyphenylisocyanate,benzene, 1-isocyanato-4-trifluoromethoxy,1-isocyanato-4-trifluoromethoxy-benzene,p-trifluoromethoxy phenyl isocyanate,isocyanic acid 4-trifluoromethoxy phenyl ester,4-trifluoromethoxy benzenisocyanate PubChem CID: 92298 IUPAC Name: 1-isocyanato-4-(trifluoromethoxy)benzene SMILES: C1=CC(=CC=C1N=C=O)OC(F)(F)F

Pricing and Availability
Specifications

PubChem CID	92298
CAS	35037-73-1
Molecular Weight (g/mol)	203.12
MDL Number	MFCD00035702
SMILES	C1=CC(=CC=C1N=C=O)OC(F)(F)F
Synonym	4-trifluoromethoxy phenyl isocyanate,1-isocyanato-4-trifluoromethoxy benzene,4-trifluoromethoxy phenylisocyanate,4-trifluoromethoxyphenylisocyanate,benzene, 1-isocyanato-4-trifluoromethoxy,1-isocyanato-4-trifluoromethoxy-benzene,p-trifluoromethoxy phenyl isocyanate,isocyanic acid 4-trifluoromethoxy phenyl ester,4-trifluoromethoxy benzenisocyanate
IUPAC Name	1-isocyanato-4-(trifluoromethoxy)benzene
InChI Key	LGPKFIGMLPDYEA-UHFFFAOYSA-N
Molecular Formula	C8H4F3NO2

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