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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.
Aminobenzoic acids and derivatives (27)
Phenylpropenes (18)
Fluorobenzenes (10)
Hydroxybenzoic Acid Derivatives (9)
Iodobenzenes (8)
Phenoxy compounds (8)
Benzyl Derivatives (7)
Trifluoromethylbenzenes (6)
Methoxybenzoic acids and derivatives (4)
Acetophenones (3)
Benzoyl derivatives (3)
Diphenylmethanes (3)
Phenylcarbamic acid esters (3)
Aminotoluenes (2)
N-phenylureas (2)
Biphenyls and derivatives (1)
Bromobenzenes (1)
Phenylhydrazines (1)
Phenylpropanes (1)
Terphenyls (1)

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1

4-Fluorophenyl isocyanate, 99%

CAS: 1195-45-5 Molecular Formula: C7H4FNO Molecular Weight (g/mol): 137.11 MDL Number: MFCD00002023 InChI Key: DSVGFKBFFICWLZ-UHFFFAOYSA-N PubChem CID: 70955 IUPAC Name: 1-fluoro-4-isocyanatobenzene SMILES: C1=CC(=CC=C1N=C=O)F

PubChem CID 70955
CAS 1195-45-5
Molecular Weight (g/mol) 137.11
MDL Number MFCD00002023
SMILES C1=CC(=CC=C1N=C=O)F
IUPAC Name 1-fluoro-4-isocyanatobenzene
InChI Key DSVGFKBFFICWLZ-UHFFFAOYSA-N
Molecular Formula C7H4FNO
2

4-(Trifluoromethyl)benzyl Chloride 97.0+%, TCI America™

CAS: 939-99-1 Molecular Formula: C8H6ClF3 Molecular Weight (g/mol): 194.581 MDL Number: MFCD00040772 InChI Key: MCHDHQVROPEJJT-UHFFFAOYSA-N Synonym: 4-trifluoromethyl benzyl chloride,4-trifluoromethylbenzyl chloride,1-chloromethyl-4-trifluoromethyl benzene,p-trifluoromethylbenzyl chloride,ccris 5110,4-chloromethyl benzotrifluoride,p-trifluoromethyl benzyl chloride,benzene, 1-chloromethyl-4-trifluoromethyl,alpha'-chloro-alpha,alpha,alpha-trifluoro-p-xylene PubChem CID: 123096 IUPAC Name: 1-(chloromethyl)-4-(trifluoromethyl)benzene SMILES: C1=CC(=CC=C1CCl)C(F)(F)F

PubChem CID 123096
CAS 939-99-1
Molecular Weight (g/mol) 194.581
MDL Number MFCD00040772
SMILES C1=CC(=CC=C1CCl)C(F)(F)F
Synonym 4-trifluoromethyl benzyl chloride,4-trifluoromethylbenzyl chloride,1-chloromethyl-4-trifluoromethyl benzene,p-trifluoromethylbenzyl chloride,ccris 5110,4-chloromethyl benzotrifluoride,p-trifluoromethyl benzyl chloride,benzene, 1-chloromethyl-4-trifluoromethyl,alpha'-chloro-alpha,alpha,alpha-trifluoro-p-xylene
IUPAC Name 1-(chloromethyl)-4-(trifluoromethyl)benzene
InChI Key MCHDHQVROPEJJT-UHFFFAOYSA-N
Molecular Formula C8H6ClF3
3

4-Fluorophenyl Isocyanate 98.0+%, TCI America™

CAS: 1195-45-5 Molecular Formula: C7H4FNO Molecular Weight (g/mol): 137.113 MDL Number: MFCD00002023 InChI Key: DSVGFKBFFICWLZ-UHFFFAOYSA-N PubChem CID: 70955 IUPAC Name: 1-fluoro-4-isocyanatobenzene SMILES: C1=CC(=CC=C1N=C=O)F

PubChem CID 70955
CAS 1195-45-5
Molecular Weight (g/mol) 137.113
MDL Number MFCD00002023
SMILES C1=CC(=CC=C1N=C=O)F
IUPAC Name 1-fluoro-4-isocyanatobenzene
InChI Key DSVGFKBFFICWLZ-UHFFFAOYSA-N
Molecular Formula C7H4FNO
4

4-(Trifluoromethyl)thiophenol, 97%

CAS: 825-83-2 Molecular Formula: C7H5F3S Molecular Weight (g/mol): 178.172 MDL Number: MFCD00042320 InChI Key: WCMLRSZJUIKVCW-UHFFFAOYSA-N Synonym: 4-trifluoromethyl thiophenol,4-trifluoromethyl benzenethiol,4-trifluoromethyl benzene-1-thiol,4-trifluoromethylthiophenol,4-mercaptobenzotrifluoride,benzenethiol, 4-trifluoromethyl,4-trifluoromethyl t,acmc-20amtl,pubchem6864 PubChem CID: 136653 IUPAC Name: 4-(trifluoromethyl)benzenethiol SMILES: C1=CC(=CC=C1C(F)(F)F)S

PubChem CID 136653
CAS 825-83-2
Molecular Weight (g/mol) 178.172
MDL Number MFCD00042320
SMILES C1=CC(=CC=C1C(F)(F)F)S
Synonym 4-trifluoromethyl thiophenol,4-trifluoromethyl benzenethiol,4-trifluoromethyl benzene-1-thiol,4-trifluoromethylthiophenol,4-mercaptobenzotrifluoride,benzenethiol, 4-trifluoromethyl,4-trifluoromethyl t,acmc-20amtl,pubchem6864
IUPAC Name 4-(trifluoromethyl)benzenethiol
InChI Key WCMLRSZJUIKVCW-UHFFFAOYSA-N
Molecular Formula C7H5F3S
5

3-(Trifluoromethyl)benzyl chloride, 98%

CAS: 705-29-3 Molecular Formula: C8H6ClF3 Molecular Weight (g/mol): 194.581 MDL Number: MFCD00000908 InChI Key: XGASTRVQNVVYIZ-UHFFFAOYSA-N Synonym: 3-trifluoromethyl benzyl chloride,1-chloromethyl-3-trifluoromethyl benzene,3-trifluoromethylbenzyl chloride,3-chloromethyl benzotrifluoride,m-trifluoromethylbenzyl chloride,3-chloromethyl-benzotrifluoride,benzene, 1-chloromethyl-3-trifluoromethyl,alpha'-chloro-alpha,alpha,alpha-trifluoro-m-xylene,3-chloromethylbenzotrifluoride,3-trifluoromethylbenzylchloride PubChem CID: 69716 IUPAC Name: 1-(chloromethyl)-3-(trifluoromethyl)benzene SMILES: C1=CC(=CC(=C1)C(F)(F)F)CCl

PubChem CID 69716
CAS 705-29-3
Molecular Weight (g/mol) 194.581
MDL Number MFCD00000908
SMILES C1=CC(=CC(=C1)C(F)(F)F)CCl
Synonym 3-trifluoromethyl benzyl chloride,1-chloromethyl-3-trifluoromethyl benzene,3-trifluoromethylbenzyl chloride,3-chloromethyl benzotrifluoride,m-trifluoromethylbenzyl chloride,3-chloromethyl-benzotrifluoride,benzene, 1-chloromethyl-3-trifluoromethyl,alpha'-chloro-alpha,alpha,alpha-trifluoro-m-xylene,3-chloromethylbenzotrifluoride,3-trifluoromethylbenzylchloride
IUPAC Name 1-(chloromethyl)-3-(trifluoromethyl)benzene
InChI Key XGASTRVQNVVYIZ-UHFFFAOYSA-N
Molecular Formula C8H6ClF3
6

4-Iodobenzotrifluoride, 98%

CAS: 455-13-0 Molecular Formula: C7H4F3I Molecular Weight (g/mol): 272.009 MDL Number: MFCD00039398 InChI Key: SKGRFPGOGCHDPC-UHFFFAOYSA-N Synonym: 4-iodobenzotrifluoride,1-iodo-4-trifluoromethyl benzene,p-iodobenzotrifluoride,benzene, 1-iodo-4-trifluoromethyl,4-trifluoromethyl iodobenzene,4-iodo-alpha,alpha,alpha-trifluorotoluene,alpha,alpha,alpha-trifluoro-4-iodotoluene,4-iodobenztrifluoride,4-iodobenzo trifluoride,4-iodo-1-trifluoromethylbenzene PubChem CID: 67993 IUPAC Name: 1-iodo-4-(trifluoromethyl)benzene SMILES: C1=CC(=CC=C1C(F)(F)F)I

PubChem CID 67993
CAS 455-13-0
Molecular Weight (g/mol) 272.009
MDL Number MFCD00039398
SMILES C1=CC(=CC=C1C(F)(F)F)I
Synonym 4-iodobenzotrifluoride,1-iodo-4-trifluoromethyl benzene,p-iodobenzotrifluoride,benzene, 1-iodo-4-trifluoromethyl,4-trifluoromethyl iodobenzene,4-iodo-alpha,alpha,alpha-trifluorotoluene,alpha,alpha,alpha-trifluoro-4-iodotoluene,4-iodobenztrifluoride,4-iodobenzo trifluoride,4-iodo-1-trifluoromethylbenzene
IUPAC Name 1-iodo-4-(trifluoromethyl)benzene
InChI Key SKGRFPGOGCHDPC-UHFFFAOYSA-N
Molecular Formula C7H4F3I
7

4-Bromo-2-fluorotoluene, 99%

CAS: 51436-99-8 Molecular Formula: C7H6BrF Molecular Weight (g/mol): 189.027 MDL Number: MFCD00013551 InChI Key: YZFVUQSAJMLFOZ-UHFFFAOYSA-N Synonym: 4-bromo-2-fluorotoluene,2-fluoro-4-bromotoluene,benzene, 4-bromo-2-fluoro-1-methyl,toluene,2-fluoro-4-bromo,4-bromo-2-fluoro-1-methyl-benzene,pubchem1601,acmc-1an2v,2-fluoro-4-bromo toluene,4-bromo-2-fluoro-toluene PubChem CID: 171040 IUPAC Name: 4-bromo-2-fluoro-1-methylbenzene SMILES: CC1=C(C=C(C=C1)Br)F

PubChem CID 171040
CAS 51436-99-8
Molecular Weight (g/mol) 189.027
MDL Number MFCD00013551
SMILES CC1=C(C=C(C=C1)Br)F
Synonym 4-bromo-2-fluorotoluene,2-fluoro-4-bromotoluene,benzene, 4-bromo-2-fluoro-1-methyl,toluene,2-fluoro-4-bromo,4-bromo-2-fluoro-1-methyl-benzene,pubchem1601,acmc-1an2v,2-fluoro-4-bromo toluene,4-bromo-2-fluoro-toluene
IUPAC Name 4-bromo-2-fluoro-1-methylbenzene
InChI Key YZFVUQSAJMLFOZ-UHFFFAOYSA-N
Molecular Formula C7H6BrF
8

2,3,6-Trifluorobenzaldehyde, 97%, Thermo Scientific™

CAS: 104451-70-9 Molecular Formula: C7H3F3O Molecular Weight (g/mol): 160.10 MDL Number: MFCD00061195 InChI Key: XSBAHBVACIKRTG-UHFFFAOYSA-N Synonym: benzaldehyde, 2,3,6-trifluoro,2,3,6-trifluoro-benzaldehyde,pubchem1467,acmc-1bqm6,2,3,6-trifluorobenzoaldehyde,ksc494g2t,2,3,6-trifluoro benzaldehyde,timtec-bb sbb003970,attercop-chm at111497 PubChem CID: 517845 IUPAC Name: 2,3,6-trifluorobenzaldehyde SMILES: FC1=CC=C(F)C(C=O)=C1F

PubChem CID 517845
CAS 104451-70-9
Molecular Weight (g/mol) 160.10
MDL Number MFCD00061195
SMILES FC1=CC=C(F)C(C=O)=C1F
Synonym benzaldehyde, 2,3,6-trifluoro,2,3,6-trifluoro-benzaldehyde,pubchem1467,acmc-1bqm6,2,3,6-trifluorobenzoaldehyde,ksc494g2t,2,3,6-trifluoro benzaldehyde,timtec-bb sbb003970,attercop-chm at111497
IUPAC Name 2,3,6-trifluorobenzaldehyde
InChI Key XSBAHBVACIKRTG-UHFFFAOYSA-N
Molecular Formula C7H3F3O
9

2-Fluoro-5-iodotoluene 98.0+%, TCI America™

CAS: 452-68-6 Molecular Formula: C7H6FI Molecular Weight (g/mol): 236.028 MDL Number: MFCD00013710 InChI Key: DYQIYXDSKUUZRI-UHFFFAOYSA-N Synonym: 2-fluoro-5-iodotoluene,benzene, 1-fluoro-4-iodo-2-methyl,1-fluoro-4-iodo-2-methyl-benzene,pubchem1619,2-fluoro-5-iodootoluene,acmc-20a0l4,ksc493m8f,4-fluoro-3-methyl-iodobenzene,buttpark 45\01-60 PubChem CID: 521178 IUPAC Name: 1-fluoro-4-iodo-2-methylbenzene SMILES: CC1=C(C=CC(=C1)I)F

PubChem CID 521178
CAS 452-68-6
Molecular Weight (g/mol) 236.028
MDL Number MFCD00013710
SMILES CC1=C(C=CC(=C1)I)F
Synonym 2-fluoro-5-iodotoluene,benzene, 1-fluoro-4-iodo-2-methyl,1-fluoro-4-iodo-2-methyl-benzene,pubchem1619,2-fluoro-5-iodootoluene,acmc-20a0l4,ksc493m8f,4-fluoro-3-methyl-iodobenzene,buttpark 45\01-60
IUPAC Name 1-fluoro-4-iodo-2-methylbenzene
InChI Key DYQIYXDSKUUZRI-UHFFFAOYSA-N
Molecular Formula C7H6FI
10

2-Bromo-5-methoxybenzoic Acid 98.0+%, TCI America™

CAS: 22921-68-2 Molecular Formula: C8H7BrO3 Molecular Weight (g/mol): 231.045 MDL Number: MFCD00020214 InChI Key: ODHJOROUCITYNF-UHFFFAOYSA-N Synonym: 6-bromo-m-anisic acid,2-bromo-5-methoxybenzoicacid,benzoic acid, 2-bromo-5-methoxy,5-methoxy-2-bromobenzoic acid,2-bromo-5-methoxy-benzoic acid,pubchem2674,acmc-1clk6,ksc205k0l,rarechem al be 1111,2-bromo-5-methoxy benzoic acid PubChem CID: 89906 IUPAC Name: 2-bromo-5-methoxybenzoic acid SMILES: COC1=CC(=C(C=C1)Br)C(=O)O

PubChem CID 89906
CAS 22921-68-2
Molecular Weight (g/mol) 231.045
MDL Number MFCD00020214
SMILES COC1=CC(=C(C=C1)Br)C(=O)O
Synonym 6-bromo-m-anisic acid,2-bromo-5-methoxybenzoicacid,benzoic acid, 2-bromo-5-methoxy,5-methoxy-2-bromobenzoic acid,2-bromo-5-methoxy-benzoic acid,pubchem2674,acmc-1clk6,ksc205k0l,rarechem al be 1111,2-bromo-5-methoxy benzoic acid
IUPAC Name 2-bromo-5-methoxybenzoic acid
InChI Key ODHJOROUCITYNF-UHFFFAOYSA-N
Molecular Formula C8H7BrO3
11

1-(4-Ethoxyphenyl)-5-mercapto-1H-tetrazole 98.0+%, TCI America™

CAS: 15182-68-0 Molecular Formula: C9H10N4OS Molecular Weight (g/mol): 222.27 MDL Number: MFCD02252889 InChI Key: ASFXKDBHBVHSLT-UHFFFAOYSA-N Synonym: 1-(4-Ethoxyphenyl)-1H-tetrazole-5-thiol PubChem CID: 853337 IUPAC Name: 1-(4-ethoxyphenyl)-2,5-dihydro-1H-1,2,3,4-tetrazole-5-thione SMILES: CCOC1=CC=C(C=C1)N1NN=NC1=S

PubChem CID 853337
CAS 15182-68-0
Molecular Weight (g/mol) 222.27
MDL Number MFCD02252889
SMILES CCOC1=CC=C(C=C1)N1NN=NC1=S
Synonym 1-(4-Ethoxyphenyl)-1H-tetrazole-5-thiol
IUPAC Name 1-(4-ethoxyphenyl)-2,5-dihydro-1H-1,2,3,4-tetrazole-5-thione
InChI Key ASFXKDBHBVHSLT-UHFFFAOYSA-N
Molecular Formula C9H10N4OS
12

trans,trans-4'-(3-Butenyl)-4-(3,4-difluorophenyl)bicyclohexyl 98.0+%, TCI America™

CAS: 155266-68-5 Molecular Formula: C22H30F2 Molecular Weight (g/mol): 332.48 MDL Number: MFCD11053352 InChI Key: UMULWEQZNFZORL-UHFFFAOYSA-N PubChem CID: 23509154 IUPAC Name: 4-(but-3-en-1-yl)-4'-(3,4-difluorophenyl)-1,1'-bi(cyclohexane) SMILES: FC1=C(F)C=C(C=C1)C1CCC(CC1)C1CCC(CCC=C)CC1

PubChem CID 23509154
CAS 155266-68-5
Molecular Weight (g/mol) 332.48
MDL Number MFCD11053352
SMILES FC1=C(F)C=C(C=C1)C1CCC(CC1)C1CCC(CCC=C)CC1
IUPAC Name 4-(but-3-en-1-yl)-4'-(3,4-difluorophenyl)-1,1'-bi(cyclohexane)
InChI Key UMULWEQZNFZORL-UHFFFAOYSA-N
Molecular Formula C22H30F2
13

Hexaethylene Glycol Monobenzyl Ether 93.0+%, TCI America™

CAS: 24342-68-5 Molecular Formula: C19H32O7 Molecular Weight (g/mol): 372.458 MDL Number: MFCD06797107 InChI Key: VVBQKDDPSXBMMZ-UHFFFAOYSA-N Synonym: 2-[2-[2-[2-[2-[2-(Benzyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol PubChem CID: 11164646 IUPAC Name: 2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol SMILES: C1=CC=C(C=C1)COCCOCCOCCOCCOCCOCCO

PubChem CID 11164646
CAS 24342-68-5
Molecular Weight (g/mol) 372.458
MDL Number MFCD06797107
SMILES C1=CC=C(C=C1)COCCOCCOCCOCCOCCOCCO
Synonym 2-[2-[2-[2-[2-[2-(Benzyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
IUPAC Name 2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
InChI Key VVBQKDDPSXBMMZ-UHFFFAOYSA-N
Molecular Formula C19H32O7
14

3-(4-Chlorophenyl)-1,1-dimethylurea 95.0+%, TCI America™

CAS: 150-68-5 Molecular Formula: C9H11ClN2O Molecular Weight (g/mol): 198.65 MDL Number: MFCD00018556 InChI Key: BMLIZLVNXIYGCK-UHFFFAOYSA-N Synonym: monuron,3-4-chlorophenyl-1,1-dimethylurea,chlorfenidim,lirobetarex,monurex,monurox,monuruon,monuuron,telvar,herbicides, monuron PubChem CID: 8800 ChEBI: CHEBI:38214 IUPAC Name: 1-(4-chlorophenyl)-3,3-dimethylurea SMILES: CN(C)C(=O)NC1=CC=C(Cl)C=C1

PubChem CID 8800
CAS 150-68-5
Molecular Weight (g/mol) 198.65
ChEBI CHEBI:38214
MDL Number MFCD00018556
SMILES CN(C)C(=O)NC1=CC=C(Cl)C=C1
Synonym monuron,3-4-chlorophenyl-1,1-dimethylurea,chlorfenidim,lirobetarex,monurex,monurox,monuruon,monuuron,telvar,herbicides, monuron
IUPAC Name 1-(4-chlorophenyl)-3,3-dimethylurea
InChI Key BMLIZLVNXIYGCK-UHFFFAOYSA-N
Molecular Formula C9H11ClN2O
15

2,2-Bis(2-hydroxy-5-biphenylyl)propane 98.0+%, TCI America™

CAS: 24038-68-4 Molecular Formula: C27H24O2 Molecular Weight (g/mol): 380.487 InChI Key: BKTRENAPTCBBFA-UHFFFAOYSA-N Synonym: 5,5′C-Isopropylidenebis(2-hydroxybiphenyl), 4,4′C-Isopropylidenebis(2-phenylphenol) PubChem CID: 13059052 IUPAC Name: 4-[2-(4-hydroxy-3-phenylphenyl)propan-2-yl]-2-phenylphenol SMILES: CC(C)(C1=CC(=C(C=C1)O)C2=CC=CC=C2)C3=CC(=C(C=C3)O)C4=CC=CC=C4

PubChem CID 13059052
CAS 24038-68-4
Molecular Weight (g/mol) 380.487
SMILES CC(C)(C1=CC(=C(C=C1)O)C2=CC=CC=C2)C3=CC(=C(C=C3)O)C4=CC=CC=C4
Synonym 5,5′C-Isopropylidenebis(2-hydroxybiphenyl), 4,4′C-Isopropylidenebis(2-phenylphenol)
IUPAC Name 4-[2-(4-hydroxy-3-phenylphenyl)propan-2-yl]-2-phenylphenol
InChI Key BKTRENAPTCBBFA-UHFFFAOYSA-N
Molecular Formula C27H24O2