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Benzene and substituted derivatives

Benzene is an aromatic organic molecule composed of six carbon atoms and six hydrogen atoms that form a ring. Includes substituted derivative compounds.
Phenylmethylamines (242)
Benzyl Derivatives (163)
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2

2-Nitrobenzaldehyde, 97%, Thermo Scientific™

CAS: 552-89-6 Molecular Formula: C7H5NO3 Molecular Weight (g/mol): 151.121 MDL Number: MFCD00007132 InChI Key: CMWKITSNTDAEDT-UHFFFAOYSA-N Synonym: o-nitrobenzaldehyde,benzaldehyde, 2-nitro,nitrobenzaldehyde,benzaldehyde, o-nitro,2-nitro-benzaldehyde,2-formylnitrobenzene,ccris 2322,unii-48b18q9b8e,benzaldehyde, nitro,ortho-nitrobenzaldehyde PubChem CID: 11101 ChEBI: CHEBI:66927 IUPAC Name: 2-nitrobenzaldehyde SMILES: C1=CC=C(C(=C1)C=O)[N+](=O)[O-]

PubChem CID 11101
CAS 552-89-6
Molecular Weight (g/mol) 151.121
ChEBI CHEBI:66927
MDL Number MFCD00007132
SMILES C1=CC=C(C(=C1)C=O)[N+](=O)[O-]
Synonym o-nitrobenzaldehyde,benzaldehyde, 2-nitro,nitrobenzaldehyde,benzaldehyde, o-nitro,2-nitro-benzaldehyde,2-formylnitrobenzene,ccris 2322,unii-48b18q9b8e,benzaldehyde, nitro,ortho-nitrobenzaldehyde
IUPAC Name 2-nitrobenzaldehyde
InChI Key CMWKITSNTDAEDT-UHFFFAOYSA-N
Molecular Formula C7H5NO3
3

N-Methyl-3-pyrimidin-2-ylbenzylamine, 97%, Thermo Scientific™

CAS: 886851-49-6 Molecular Formula: C12H13N3 Molecular Weight (g/mol): 199.257 MDL Number: MFCD09702386 InChI Key: AHOVMAYXXRVWIS-UHFFFAOYSA-N Synonym: n-methyl-3-pyrimidin-2-ylbenzylamine,methyl 3-pyrimidin-2-yl phenyl methyl amine,benzenemethanamine,n-methyl-3-2-pyrimidinyl,n-methyl-1-3-pyrimidin-2-yl phenyl methanamine,n-3-pyrimidin-2-yl benzyl methylamine,2-3-methylamino methyl phenyl pyrimidine,methyl 3-pyrimidin-2-ylphenyl methyl amine,benzenemethanamine, n-methyl-3-2-pyrimidinyl-9ci PubChem CID: 24229568 IUPAC Name: N-methyl-1-(3-pyrimidin-2-ylphenyl)methanamine SMILES: CNCC1=CC=CC(=C1)C2=NC=CC=N2

PubChem CID 24229568
CAS 886851-49-6
Molecular Weight (g/mol) 199.257
MDL Number MFCD09702386
SMILES CNCC1=CC=CC(=C1)C2=NC=CC=N2
Synonym n-methyl-3-pyrimidin-2-ylbenzylamine,methyl 3-pyrimidin-2-yl phenyl methyl amine,benzenemethanamine,n-methyl-3-2-pyrimidinyl,n-methyl-1-3-pyrimidin-2-yl phenyl methanamine,n-3-pyrimidin-2-yl benzyl methylamine,2-3-methylamino methyl phenyl pyrimidine,methyl 3-pyrimidin-2-ylphenyl methyl amine,benzenemethanamine, n-methyl-3-2-pyrimidinyl-9ci
IUPAC Name N-methyl-1-(3-pyrimidin-2-ylphenyl)methanamine
InChI Key AHOVMAYXXRVWIS-UHFFFAOYSA-N
Molecular Formula C12H13N3
4

4-[(6-Methylpyrazin-2-yl)oxy]benzoic acid, 97%, Thermo Scientific™

CAS: 906353-00-2 Molecular Formula: C12H10N2O3 Molecular Weight (g/mol): 230.22 MDL Number: MFCD09817529 InChI Key: PPGBPVGCYRDKMI-UHFFFAOYSA-N Synonym: 4-6-methylpyrazin-2-yl oxy benzoic acid,4-6-methylpyrazin-2-yloxy benzoic acid PubChem CID: 24229686 SMILES: CC1=CN=CC(OC2=CC=C(C=C2)C(O)=O)=N1

PubChem CID 24229686
CAS 906353-00-2
Molecular Weight (g/mol) 230.22
MDL Number MFCD09817529
SMILES CC1=CN=CC(OC2=CC=C(C=C2)C(O)=O)=N1
Synonym 4-6-methylpyrazin-2-yl oxy benzoic acid,4-6-methylpyrazin-2-yloxy benzoic acid
InChI Key PPGBPVGCYRDKMI-UHFFFAOYSA-N
Molecular Formula C12H10N2O3
5

4-(1,3-Thiazol-2-yl)benzaldehyde, 95%, Thermo Scientific™

CAS: 198904-53-9 Molecular Formula: C10H7NOS Molecular Weight (g/mol): 189.23 MDL Number: MFCD06797780 InChI Key: LQLBILPEELCFQI-UHFFFAOYSA-N PubChem CID: 10535655 IUPAC Name: 4-(1,3-thiazol-2-yl)benzaldehyde SMILES: O=CC1=CC=C(C=C1)C1=NC=CS1

PubChem CID 10535655
CAS 198904-53-9
Molecular Weight (g/mol) 189.23
MDL Number MFCD06797780
SMILES O=CC1=CC=C(C=C1)C1=NC=CS1
IUPAC Name 4-(1,3-thiazol-2-yl)benzaldehyde
InChI Key LQLBILPEELCFQI-UHFFFAOYSA-N
Molecular Formula C10H7NOS
6

1-(4-Bromophenyl)octane, 97%, Thermo Scientific™

CAS: 51554-93-9 Molecular Formula: C14H21Br Molecular Weight (g/mol): 269.226 MDL Number: MFCD00038348 InChI Key: OOZQSVXPBCINJF-UHFFFAOYSA-N Synonym: 1-4-bromophenyl octane,1-bromo-4-n-octylbenzene,p-octylbromobenzene,p-bromophenyloctane,4-n-octylbromobenzene,1-p-bromophenyl octane,4-bromooctylbenzene,4-oct-1-yl bromobenzene,benzene, 1-bromo-4-octyl,4-bromo-1-octylbenzene PubChem CID: 142854 IUPAC Name: 1-bromo-4-octylbenzene SMILES: CCCCCCCCC1=CC=C(C=C1)Br

PubChem CID 142854
CAS 51554-93-9
Molecular Weight (g/mol) 269.226
MDL Number MFCD00038348
SMILES CCCCCCCCC1=CC=C(C=C1)Br
Synonym 1-4-bromophenyl octane,1-bromo-4-n-octylbenzene,p-octylbromobenzene,p-bromophenyloctane,4-n-octylbromobenzene,1-p-bromophenyl octane,4-bromooctylbenzene,4-oct-1-yl bromobenzene,benzene, 1-bromo-4-octyl,4-bromo-1-octylbenzene
IUPAC Name 1-bromo-4-octylbenzene
InChI Key OOZQSVXPBCINJF-UHFFFAOYSA-N
Molecular Formula C14H21Br
7

1-Iodo-2-(trifluoromethoxy)benzene, 97%, Thermo Scientific™

CAS: 175278-00-9 Molecular Formula: C7H4F3IO Molecular Weight (g/mol): 288.01 MDL Number: MFCD00042410 InChI Key: GYBMJVZOZTVDKS-UHFFFAOYSA-N Synonym: 1-iodo-2-trifluoromethoxy benzene,2-trifluoromethoxy iodobenzene,benzene, 1-iodo-2-trifluoromethoxy,2-iodo trifluoromethoxy benzene,o-iodotrifluoromethoxybenzene,o-trifluoromethoxy iodobenzene,alpha,alpha,alpha-trifluoro-2-iodoanisole,pubchem1077,acmc-1ca3h,ksc494o5n PubChem CID: 2777292 IUPAC Name: 1-iodo-2-(trifluoromethoxy)benzene SMILES: FC(F)(F)OC1=CC=CC=C1I

PubChem CID 2777292
CAS 175278-00-9
Molecular Weight (g/mol) 288.01
MDL Number MFCD00042410
SMILES FC(F)(F)OC1=CC=CC=C1I
Synonym 1-iodo-2-trifluoromethoxy benzene,2-trifluoromethoxy iodobenzene,benzene, 1-iodo-2-trifluoromethoxy,2-iodo trifluoromethoxy benzene,o-iodotrifluoromethoxybenzene,o-trifluoromethoxy iodobenzene,alpha,alpha,alpha-trifluoro-2-iodoanisole,pubchem1077,acmc-1ca3h,ksc494o5n
IUPAC Name 1-iodo-2-(trifluoromethoxy)benzene
InChI Key GYBMJVZOZTVDKS-UHFFFAOYSA-N
Molecular Formula C7H4F3IO
8

N-methyl-N-(2-phenoxybenzyl)amine, Thermo Scientific™

CAS: 361394-74-3 Molecular Formula: C14H15NO Molecular Weight (g/mol): 213.28 InChI Key: IMIUMEQDSKHKST-UHFFFAOYSA-N Synonym: n-methyl-2-phenoxybenzylamine,n-methyl-1-2-phenoxyphenyl methanamine,n-methyl-n-2-phenoxybenzyl amine,methyl 2-phenoxyphenyl methyl amine,benzenemethanamine, n-methyl-2-phenoxy,n-methyl-2-phenoxybenzenemethanamine,n-methyl-n-2-phenoxy benzylamine,n-methyl-1-2-phenoxyphenyl ;methanamine,n-methyl-1-2-phenoxyphenyl methanamine hydrochloride PubChem CID: 23512750 IUPAC Name: N-methyl-1-(2-phenoxyphenyl)methanamine SMILES: CNCC1=CC=CC=C1OC2=CC=CC=C2

PubChem CID 23512750
CAS 361394-74-3
Molecular Weight (g/mol) 213.28
SMILES CNCC1=CC=CC=C1OC2=CC=CC=C2
Synonym n-methyl-2-phenoxybenzylamine,n-methyl-1-2-phenoxyphenyl methanamine,n-methyl-n-2-phenoxybenzyl amine,methyl 2-phenoxyphenyl methyl amine,benzenemethanamine, n-methyl-2-phenoxy,n-methyl-2-phenoxybenzenemethanamine,n-methyl-n-2-phenoxy benzylamine,n-methyl-1-2-phenoxyphenyl ;methanamine,n-methyl-1-2-phenoxyphenyl methanamine hydrochloride
IUPAC Name N-methyl-1-(2-phenoxyphenyl)methanamine
InChI Key IMIUMEQDSKHKST-UHFFFAOYSA-N
Molecular Formula C14H15NO
9

2-[3-(Chloromethyl)phenyl]-1,3-thiazole, 97%, Thermo Scientific™

CAS: 906352-60-1 Molecular Formula: C10H8ClNS Molecular Weight (g/mol): 209.69 MDL Number: MFCD09025829 InChI Key: SWICJACRAPFUKX-UHFFFAOYSA-N Synonym: 2-3-chloromethyl phenyl-1,3-thiazole,2-3-chloromethyl phenyl thiazole PubChem CID: 18525728 IUPAC Name: 2-[3-(chloromethyl)phenyl]-1,3-thiazole SMILES: ClCC1=CC=CC(=C1)C1=NC=CS1

PubChem CID 18525728
CAS 906352-60-1
Molecular Weight (g/mol) 209.69
MDL Number MFCD09025829
SMILES ClCC1=CC=CC(=C1)C1=NC=CS1
Synonym 2-3-chloromethyl phenyl-1,3-thiazole,2-3-chloromethyl phenyl thiazole
IUPAC Name 2-[3-(chloromethyl)phenyl]-1,3-thiazole
InChI Key SWICJACRAPFUKX-UHFFFAOYSA-N
Molecular Formula C10H8ClNS
10

2-(4-Bromobenzyl)thiophene, 97%, Thermo Scientific™

CAS: 118150-25-7 Molecular Formula: C11H9BrS Molecular Weight (g/mol): 253.157 MDL Number: MFCD11841076 InChI Key: GGYCIKURJBHUER-UHFFFAOYSA-N Synonym: 2-4-bromobenzyl thiophene,2-4-bromophenyl methyl thiophene PubChem CID: 15322628 IUPAC Name: 2-[(4-bromophenyl)methyl]thiophene SMILES: C1=CSC(=C1)CC2=CC=C(C=C2)Br

PubChem CID 15322628
CAS 118150-25-7
Molecular Weight (g/mol) 253.157
MDL Number MFCD11841076
SMILES C1=CSC(=C1)CC2=CC=C(C=C2)Br
Synonym 2-4-bromobenzyl thiophene,2-4-bromophenyl methyl thiophene
IUPAC Name 2-[(4-bromophenyl)methyl]thiophene
InChI Key GGYCIKURJBHUER-UHFFFAOYSA-N
Molecular Formula C11H9BrS
11

1-(2-Thien-2-ylphenyl)methanamine hydrochloride, ≥95%, Thermo Scientific™

CAS: 863991-95-1 Molecular Formula: C11H12ClNS Molecular Weight (g/mol): 225.73 MDL Number: MFCD07772821 InChI Key: XLJIHGHEJAGJJC-UHFFFAOYSA-N Synonym: 1-2-thien-2-ylphenyl methanamine hydrochloride,1-2-thien-2-ylphenyl methylamine hydrochloride,2-thiophen-2-yl phenyl methanamine hydrochloride,1-2-thien-2-ylphenyl methanaminehydrochloride,1-2-thiophen-2-yl phenyl methanamine hydrochloride,c11h11ns.hcl,2-thiophen-2-yl-benzylamine hydrochloride,2-2-thienyl phenyl methylamine, chloride,2-thien-2-yl phenyl methylamine hydrochloride PubChem CID: 18525724 IUPAC Name: 1-[2-(thiophen-2-yl)phenyl]methanamine hydrochloride SMILES: Cl.NCC1=CC=CC=C1C1=CC=CS1

PubChem CID 18525724
CAS 863991-95-1
Molecular Weight (g/mol) 225.73
MDL Number MFCD07772821
SMILES Cl.NCC1=CC=CC=C1C1=CC=CS1
Synonym 1-2-thien-2-ylphenyl methanamine hydrochloride,1-2-thien-2-ylphenyl methylamine hydrochloride,2-thiophen-2-yl phenyl methanamine hydrochloride,1-2-thien-2-ylphenyl methanaminehydrochloride,1-2-thiophen-2-yl phenyl methanamine hydrochloride,c11h11ns.hcl,2-thiophen-2-yl-benzylamine hydrochloride,2-2-thienyl phenyl methylamine, chloride,2-thien-2-yl phenyl methylamine hydrochloride
IUPAC Name 1-[2-(thiophen-2-yl)phenyl]methanamine hydrochloride
InChI Key XLJIHGHEJAGJJC-UHFFFAOYSA-N
Molecular Formula C11H12ClNS
13

N'-hydroxy-4-(trifluoromethyl)benzenecarboximidamide, Thermo Scientific™

CAS: 22179-86-8 Molecular Formula: C8H7F3N2O Molecular Weight (g/mol): 204.152 InChI Key: QCVFLUSIBKAKPC-UHFFFAOYSA-N Synonym: 4-trifluoromethyl benzamidoxime,n-hydroxy-4-trifluoromethyl-benzamidine,n'-hydroxy-4-trifluoromethyl benzenecarboximidamide,n'-hydroxy-4-trifluoromethyl benzimidamide,z-n'-hydroxy-4-trifluoromethyl benzimidamide,z-n'-hydroxy-4-trifluoromethyl benzene-1-carboximidamide,4-trifluoromethylbenzamidoxime,hydroxyimino 4-trifluoromethyl phenyl methylamine,4-trifluoromethylbenzamideoxime,benzenecarboximidamide,n-hydroxy-4-trifluoromethyl PubChem CID: 9581576 IUPAC Name: N'-hydroxy-4-(trifluoromethyl)benzenecarboximidamide SMILES: C1=CC(=CC=C1C(=NO)N)C(F)(F)F

PubChem CID 9581576
CAS 22179-86-8
Molecular Weight (g/mol) 204.152
SMILES C1=CC(=CC=C1C(=NO)N)C(F)(F)F
Synonym 4-trifluoromethyl benzamidoxime,n-hydroxy-4-trifluoromethyl-benzamidine,n'-hydroxy-4-trifluoromethyl benzenecarboximidamide,n'-hydroxy-4-trifluoromethyl benzimidamide,z-n'-hydroxy-4-trifluoromethyl benzimidamide,z-n'-hydroxy-4-trifluoromethyl benzene-1-carboximidamide,4-trifluoromethylbenzamidoxime,hydroxyimino 4-trifluoromethyl phenyl methylamine,4-trifluoromethylbenzamideoxime,benzenecarboximidamide,n-hydroxy-4-trifluoromethyl
IUPAC Name N'-hydroxy-4-(trifluoromethyl)benzenecarboximidamide
InChI Key QCVFLUSIBKAKPC-UHFFFAOYSA-N
Molecular Formula C8H7F3N2O
14

5-[3-(Bromomethyl)phenyl]-3-methyl-1,2,4-oxadiazole, 97%, Thermo Scientific™

CAS: 926921-57-5 Molecular Formula: C10H9BrN2O Molecular Weight (g/mol): 253.099 MDL Number: MFCD09817470 InChI Key: WKTARCMEMVHRLR-UHFFFAOYSA-N Synonym: 5-3-bromomethyl phenyl-3-methyl-1,2,4-oxadiazole,3-3-methyl-1,2,4-oxadiazol-5-yl benzyl bromide,5-3-bromomethyl phenyl-3-methyl-1,2,4-oxadiazol,alpha-bromo-3-3-methyl-1,2,4-oxadiazol-5-yl toluene,1-bromomethyl-3-3-methyl-1,2,4-oxadiazol-5-yl benzene,pubchem23332 PubChem CID: 24229497 IUPAC Name: 5-[3-(bromomethyl)phenyl]-3-methyl-1,2,4-oxadiazole SMILES: CC1=NOC(=N1)C2=CC(=CC=C2)CBr

PubChem CID 24229497
CAS 926921-57-5
Molecular Weight (g/mol) 253.099
MDL Number MFCD09817470
SMILES CC1=NOC(=N1)C2=CC(=CC=C2)CBr
Synonym 5-3-bromomethyl phenyl-3-methyl-1,2,4-oxadiazole,3-3-methyl-1,2,4-oxadiazol-5-yl benzyl bromide,5-3-bromomethyl phenyl-3-methyl-1,2,4-oxadiazol,alpha-bromo-3-3-methyl-1,2,4-oxadiazol-5-yl toluene,1-bromomethyl-3-3-methyl-1,2,4-oxadiazol-5-yl benzene,pubchem23332
IUPAC Name 5-[3-(bromomethyl)phenyl]-3-methyl-1,2,4-oxadiazole
InChI Key WKTARCMEMVHRLR-UHFFFAOYSA-N
Molecular Formula C10H9BrN2O
15

N-Methyl-2-(4-methylperhydro-1,4-diazepin-1-yl)benzylamine, ≥97%, Thermo Scientific™

CAS: 915707-57-2 Molecular Formula: C14H23N3 Molecular Weight (g/mol): 233.359 MDL Number: MFCD09065003 InChI Key: OEVIJYRNRIFBSO-UHFFFAOYSA-N Synonym: n-methyl-2-4-methylperhydro-1,4-diazepin-1-yl benzylamine,methyl 2-4-methyl-1,4-diazepan-1-yl phenyl methyl amine,n-methyl-2-4-methylhomopiperazin-1-yl benzylamine,n-methyl-1-2-4-methyl-1,4-diazepan-1-yl phenyl methanamine,methyl 2-4-methyl 1,4-diazaperhydroepinyl phenyl methyl amine,benzenemethanamine,2-hexahydro-4-methyl-1h-1,4-diazepin-1-yl-n-methyl PubChem CID: 24229620 IUPAC Name: N-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)phenyl]methanamine SMILES: CNCC1=CC=CC=C1N2CCCN(CC2)C

PubChem CID 24229620
CAS 915707-57-2
Molecular Weight (g/mol) 233.359
MDL Number MFCD09065003
SMILES CNCC1=CC=CC=C1N2CCCN(CC2)C
Synonym n-methyl-2-4-methylperhydro-1,4-diazepin-1-yl benzylamine,methyl 2-4-methyl-1,4-diazepan-1-yl phenyl methyl amine,n-methyl-2-4-methylhomopiperazin-1-yl benzylamine,n-methyl-1-2-4-methyl-1,4-diazepan-1-yl phenyl methanamine,methyl 2-4-methyl 1,4-diazaperhydroepinyl phenyl methyl amine,benzenemethanamine,2-hexahydro-4-methyl-1h-1,4-diazepin-1-yl-n-methyl
IUPAC Name N-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)phenyl]methanamine
InChI Key OEVIJYRNRIFBSO-UHFFFAOYSA-N
Molecular Formula C14H23N3