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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.
Benzyl Derivatives (189)
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Aminobenzoic acids and derivatives (18)
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1

(4-Methoxyphenyl)acetonitrile, 97%

CAS: 104-47-2 MDL Number: MFCD00001919 InChI Key: PACGLQCRGWFBJH-UHFFFAOYSA-N Synonym: 4-methoxyphenylacetonitrile,2-4-methoxyphenyl acetonitrile,4-methoxybenzyl cyanide,4-methoxyphenyl acetonitrile,p-methoxyphenylacetonitrile,benzeneacetonitrile, 4-methoxy,p-methoxybenzyl cyanide,anisylacetonitrile,4-anisyl cyanide,p-methoxybenzeneacetonitrile PubChem CID: 66031 IUPAC Name: 2-(4-methoxyphenyl)acetonitrile SMILES: COC1=CC=C(C=C1)CC#N

PubChem CID 66031
CAS 104-47-2
MDL Number MFCD00001919
SMILES COC1=CC=C(C=C1)CC#N
Synonym 4-methoxyphenylacetonitrile,2-4-methoxyphenyl acetonitrile,4-methoxybenzyl cyanide,4-methoxyphenyl acetonitrile,p-methoxyphenylacetonitrile,benzeneacetonitrile, 4-methoxy,p-methoxybenzyl cyanide,anisylacetonitrile,4-anisyl cyanide,p-methoxybenzeneacetonitrile
IUPAC Name 2-(4-methoxyphenyl)acetonitrile
InChI Key PACGLQCRGWFBJH-UHFFFAOYSA-N
2

(3,4-Dimethoxyphenyl)acetonitrile, 99+%

CAS: 93-17-4 Molecular Formula: C10H11NO2 Molecular Weight (g/mol): 177.2 MDL Number: MFCD00001911 InChI Key: ASLSUMISAQDOOB-UHFFFAOYSA-N Synonym: 3,4-dimethoxyphenylacetonitrile,3,4-dimethoxyphenyl acetonitrile,homoveratronitrile,3,4-dimethoxybenzyl cyanide,veratryl cyanide,2-3,4-dimethoxyphenyl acetonitrile,3,4-dimethoxybenzeneacetonitrile,benzeneacetonitrile, 3,4-dimethoxy,unii-62c8s706sp,3,4-dimethoxy phenylacetonitrile PubChem CID: 66727 IUPAC Name: 2-(3,4-dimethoxyphenyl)acetonitrile SMILES: COC1=C(C=C(C=C1)CC#N)OC

PubChem CID 66727
CAS 93-17-4
Molecular Weight (g/mol) 177.2
MDL Number MFCD00001911
SMILES COC1=C(C=C(C=C1)CC#N)OC
Synonym 3,4-dimethoxyphenylacetonitrile,3,4-dimethoxyphenyl acetonitrile,homoveratronitrile,3,4-dimethoxybenzyl cyanide,veratryl cyanide,2-3,4-dimethoxyphenyl acetonitrile,3,4-dimethoxybenzeneacetonitrile,benzeneacetonitrile, 3,4-dimethoxy,unii-62c8s706sp,3,4-dimethoxy phenylacetonitrile
IUPAC Name 2-(3,4-dimethoxyphenyl)acetonitrile
InChI Key ASLSUMISAQDOOB-UHFFFAOYSA-N
Molecular Formula C10H11NO2
3

(Triphenylphosphoranylidene)acetonitrile, 96%

CAS: 16640-68-9 Molecular Formula: C20H16NP Molecular Weight (g/mol): 301.33 MDL Number: MFCD00567633 InChI Key: APISVOVOJVZIBA-UHFFFAOYSA-N Synonym: triphenylphosphoranylidene acetonitrile,2-triphenylphosphoranylidene acetonitrile,acetonitrile, triphenylphosphoranylidene,2-(triphenyl-λ5-phosphanylidene)acetonitrile,2-triphenyl-lambda5-phosphanylidene acetonitrile,acmc-1c6hd,ksc493a4b,cyanomethylenetriphenylphosphorane,cyanomethylene triphenylphosphorane PubChem CID: 85524 IUPAC Name: 2-(triphenyl-λ⁵-phosphanylidene)acetonitrile SMILES: N#CC=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

PubChem CID 85524
CAS 16640-68-9
Molecular Weight (g/mol) 301.33
MDL Number MFCD00567633
SMILES N#CC=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
Synonym triphenylphosphoranylidene acetonitrile,2-triphenylphosphoranylidene acetonitrile,acetonitrile, triphenylphosphoranylidene,2-(triphenyl-λ5-phosphanylidene)acetonitrile,2-triphenyl-lambda5-phosphanylidene acetonitrile,acmc-1c6hd,ksc493a4b,cyanomethylenetriphenylphosphorane,cyanomethylene triphenylphosphorane
IUPAC Name 2-(triphenyl-λ⁵-phosphanylidene)acetonitrile
InChI Key APISVOVOJVZIBA-UHFFFAOYSA-N
Molecular Formula C20H16NP
4

(3-Methoxyphenyl)acetonitrile, 97%, Thermo Scientific™

CAS: 19924-43-7 Molecular Formula: C9H9NO Molecular Weight (g/mol): 147.18 MDL Number: MFCD00001910 InChI Key: LXKNAUOWEJWGTE-UHFFFAOYSA-N Synonym: 3-methoxyphenyl acetonitrile,2-3-methoxyphenyl acetonitrile,3-methoxyphenylacetonitrile,3-methoxybenzyl cyanide,m-methoxyphenyl acetonitrile,3-cyanomethyl anisole,benzeneacetonitrile, 3-methoxy,3-methoxybenzeneacetonitrile,m-methoxybenzyl cyanide,2-3-methoxyphenyl ethanenitrile PubChem CID: 88310 IUPAC Name: 2-(3-methoxyphenyl)acetonitrile SMILES: COC1=CC=CC(=C1)CC#N

PubChem CID 88310
CAS 19924-43-7
Molecular Weight (g/mol) 147.18
MDL Number MFCD00001910
SMILES COC1=CC=CC(=C1)CC#N
Synonym 3-methoxyphenyl acetonitrile,2-3-methoxyphenyl acetonitrile,3-methoxyphenylacetonitrile,3-methoxybenzyl cyanide,m-methoxyphenyl acetonitrile,3-cyanomethyl anisole,benzeneacetonitrile, 3-methoxy,3-methoxybenzeneacetonitrile,m-methoxybenzyl cyanide,2-3-methoxyphenyl ethanenitrile
IUPAC Name 2-(3-methoxyphenyl)acetonitrile
InChI Key LXKNAUOWEJWGTE-UHFFFAOYSA-N
Molecular Formula C9H9NO
5

2-(3-Bromo-4-fluorophenyl)acetonitrile, 96%

CAS: 501420-63-9 Molecular Formula: C8H5BrFN Molecular Weight (g/mol): 214.037 MDL Number: MFCD08458154 InChI Key: ORKCKZRBHXMWBO-UHFFFAOYSA-N Synonym: 2-3-bromo-4-fluorophenyl acetonitrile,3-bromo-4-fluorophenylacetonitrile,3-bromo-4-fluorobenzyl cyanide,benzeneacetonitrile, 3-bromo-4-fluoro,3-bromo-4-fluorophenyl acetonitrile,3-bromo-4-fluoro benzyl cyanide,3-bromo-4-fluorobenzeneacetonitrile,2-3-bromo-4-fluorophenyl ethanenitrile PubChem CID: 20113897 IUPAC Name: 2-(3-bromo-4-fluorophenyl)acetonitrile SMILES: C1=CC(=C(C=C1CC#N)Br)F

PubChem CID 20113897
CAS 501420-63-9
Molecular Weight (g/mol) 214.037
MDL Number MFCD08458154
SMILES C1=CC(=C(C=C1CC#N)Br)F
Synonym 2-3-bromo-4-fluorophenyl acetonitrile,3-bromo-4-fluorophenylacetonitrile,3-bromo-4-fluorobenzyl cyanide,benzeneacetonitrile, 3-bromo-4-fluoro,3-bromo-4-fluorophenyl acetonitrile,3-bromo-4-fluoro benzyl cyanide,3-bromo-4-fluorobenzeneacetonitrile,2-3-bromo-4-fluorophenyl ethanenitrile
IUPAC Name 2-(3-bromo-4-fluorophenyl)acetonitrile
InChI Key ORKCKZRBHXMWBO-UHFFFAOYSA-N
Molecular Formula C8H5BrFN
6

(Triphenylphosphoranylidene)acetonitrile 98.0+%, TCI America™

CAS: 16640-68-9 Molecular Formula: C20H16NP Molecular Weight (g/mol): 301.33 MDL Number: MFCD00567633 InChI Key: APISVOVOJVZIBA-UHFFFAOYSA-N Synonym: triphenylphosphoranylidene acetonitrile,2-triphenylphosphoranylidene acetonitrile,cyanomethylene triphenylphosphorane,acetonitrile, triphenylphosphoranylidene,2-triphenyl-$l^ 5-phosphanylidene acetonitrile,2-triphenyl-??-phosphanylidene acetonitrile,acmc-1c6hd,ksc493a4b,cyanomethylenetriphenylphosphorane PubChem CID: 85524 IUPAC Name: 2-(triphenyl-λ⁵-phosphanylidene)acetonitrile SMILES: N#CC=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

PubChem CID 85524
CAS 16640-68-9
Molecular Weight (g/mol) 301.33
MDL Number MFCD00567633
SMILES N#CC=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
Synonym triphenylphosphoranylidene acetonitrile,2-triphenylphosphoranylidene acetonitrile,cyanomethylene triphenylphosphorane,acetonitrile, triphenylphosphoranylidene,2-triphenyl-$l^ 5-phosphanylidene acetonitrile,2-triphenyl-??-phosphanylidene acetonitrile,acmc-1c6hd,ksc493a4b,cyanomethylenetriphenylphosphorane
IUPAC Name 2-(triphenyl-λ⁵-phosphanylidene)acetonitrile
InChI Key APISVOVOJVZIBA-UHFFFAOYSA-N
Molecular Formula C20H16NP
7

2-(3,5-Difluorophenyl)acetonitrile, 97%, Thermo Scientific™

CAS: 122376-76-5 Molecular Formula: C8H5F2N Molecular Weight (g/mol): 153.132 MDL Number: MFCD00061278 InChI Key: OBMYMTSBABEPIB-UHFFFAOYSA-N Synonym: 3,5-difluorophenylacetonitrile,2-3,5-difluorophenyl acetonitrile,3,5-difluorobenzyl cyanide,3,5-difluorobenzylcyanide,benzeneacetonitrile, 3,5-difluoro,3,5-difluorophenyl acetonitrile,2-3,5-difluorophenyl ethanenitrile,pubchem1588,acmc-1bxc0 PubChem CID: 518565 IUPAC Name: 2-(3,5-difluorophenyl)acetonitrile SMILES: C1=C(C=C(C=C1F)F)CC#N

PubChem CID 518565
CAS 122376-76-5
Molecular Weight (g/mol) 153.132
MDL Number MFCD00061278
SMILES C1=C(C=C(C=C1F)F)CC#N
Synonym 3,5-difluorophenylacetonitrile,2-3,5-difluorophenyl acetonitrile,3,5-difluorobenzyl cyanide,3,5-difluorobenzylcyanide,benzeneacetonitrile, 3,5-difluoro,3,5-difluorophenyl acetonitrile,2-3,5-difluorophenyl ethanenitrile,pubchem1588,acmc-1bxc0
IUPAC Name 2-(3,5-difluorophenyl)acetonitrile
InChI Key OBMYMTSBABEPIB-UHFFFAOYSA-N
Molecular Formula C8H5F2N
8

2-(4-Chloro-2-fluorophenyl)acetonitrile, 97%, Thermo Scientific™

CAS: 75279-53-7 Molecular Formula: C8H5ClFN Molecular Weight (g/mol): 169.583 MDL Number: MFCD01312758 InChI Key: RTQOANCZEAIDEZ-UHFFFAOYSA-N Synonym: 4-chloro-2-fluorophenylacetonitrile,2-4-chloro-2-fluorophenyl acetonitrile,2-fluoro-4-chlorobenzyl cyanide,4-chloro-2-fluorobenzyl cyanide,benzeneacetonitrile, 4-chloro-2-fluoro,4-chloro-2-fluoro-phenyl-acetonitrile,4-chloro-2-fluoro-phenyl acetonitrile,2-4-chloro-2-fluorophenyl ethanenitrile,pubchem4296,ksc494e1b PubChem CID: 2736569 IUPAC Name: 2-(4-chloro-2-fluorophenyl)acetonitrile SMILES: C1=CC(=C(C=C1Cl)F)CC#N

PubChem CID 2736569
CAS 75279-53-7
Molecular Weight (g/mol) 169.583
MDL Number MFCD01312758
SMILES C1=CC(=C(C=C1Cl)F)CC#N
Synonym 4-chloro-2-fluorophenylacetonitrile,2-4-chloro-2-fluorophenyl acetonitrile,2-fluoro-4-chlorobenzyl cyanide,4-chloro-2-fluorobenzyl cyanide,benzeneacetonitrile, 4-chloro-2-fluoro,4-chloro-2-fluoro-phenyl-acetonitrile,4-chloro-2-fluoro-phenyl acetonitrile,2-4-chloro-2-fluorophenyl ethanenitrile,pubchem4296,ksc494e1b
IUPAC Name 2-(4-chloro-2-fluorophenyl)acetonitrile
InChI Key RTQOANCZEAIDEZ-UHFFFAOYSA-N
Molecular Formula C8H5ClFN
9

Sigma Aldrich (Methylsulfonyl)acetonitrile

MilliporeSigma Sigma Organics products encompass a wide range of quality reagents, solvents, catalysts, and building blocks for organic synthesis. From benchtop discovery to process development and scale-up, Sigma Organics solutions are built to meet the needs of synthetic chemists.

ENCOMPASS ENCOMPASS_PREFERRED
CAS 2274-42-2
10

Sigma Aldrich (4-Bromobenzoyl)acetonitrile

MilliporeSigma Sigma Organics products encompass a wide range of quality reagents, solvents, catalysts, and building blocks for organic synthesis. From benchtop discovery to process development and scale-up, Sigma Organics solutions are built to meet the needs of synthetic chemists.

ENCOMPASS
CAS 4592-94-3
11

Sigma Aldrich Tetrakis(Acetonitrile)Copper(I) Hexafluorophosphate

MilliporeSigma Sigma Organics products encompass a wide range of quality reagents, solvents, catalysts, and building blocks for organic synthesis. From benchtop discovery to process development and scale-up, Sigma Organics solutions are built to meet the needs of synthetic chemists.

ENCOMPASS
Linear Formula [(CH3CN)4Cu]PF6
CAS 64443-05-6
Molecular Weight (g/mol) 372.72 g/mol
MDL Number MFCD00064810
Synonym Copper(I) tetrakis(acetonitrile) hexafluorophosphate; Cuprous tetrakis(acetonitrile) hexafluorophosphate
Recommended Storage Room Temperature
Molecular Formula C8H12CuF6N4P
Melting Point 160°C
12

Sigma Aldrich (4-Chloro-3,5-dimethylphenoxy)acetonitrile

MilliporeSigma Sigma Organics products encompass a wide range of quality reagents, solvents, catalysts, and building blocks for organic synthesis. From benchtop discovery to process development and scale-up, Sigma Organics solutions are built to meet the needs of synthetic chemists.

ENCOMPASS ENCOMPASS_PREFERRED
CAS 99058-21-6
13

o-Phenylenediacetonitrile, 99+%

CAS: 613-73-0 Molecular Formula: C10H8N2 Molecular Weight (g/mol): 156.19 MDL Number: MFCD00001905 InChI Key: FWPFXBANOKKNBR-UHFFFAOYSA-N Synonym: 1,2-phenylenediacetonitrile,o-phenylenediacetonitrile,1,2-bis cyanomethyl benzene,o-xylylene dicyanide,2-2-cyanomethyl phenyl acetonitrile,o-benzenediacetonitrile,2,2'-1,2-phenylene diacetonitrile,o-bis cyanomethyl benzene,1,2-benzenediacetonitrile,o-benzendiacetonitrile PubChem CID: 69180 IUPAC Name: 2-[2-(cyanomethyl)phenyl]acetonitrile SMILES: N#CCC1=CC=CC=C1CC#N

EDGE
PubChem CID 69180
CAS 613-73-0
Molecular Weight (g/mol) 156.19
MDL Number MFCD00001905
SMILES N#CCC1=CC=CC=C1CC#N
Synonym 1,2-phenylenediacetonitrile,o-phenylenediacetonitrile,1,2-bis cyanomethyl benzene,o-xylylene dicyanide,2-2-cyanomethyl phenyl acetonitrile,o-benzenediacetonitrile,2,2'-1,2-phenylene diacetonitrile,o-bis cyanomethyl benzene,1,2-benzenediacetonitrile,o-benzendiacetonitrile
IUPAC Name 2-[2-(cyanomethyl)phenyl]acetonitrile
InChI Key FWPFXBANOKKNBR-UHFFFAOYSA-N
Molecular Formula C10H8N2
14

3-Chlorobenzyl Cyanide 98.0+%, TCI America™

CAS: 1529-41-5 Molecular Formula: C8H6ClN Molecular Weight (g/mol): 151.593 MDL Number: MFCD00001908 InChI Key: GTIKLPYCSAMPNG-UHFFFAOYSA-N Synonym: 3-chlorobenzyl cyanide,3-chlorophenyl acetonitrile,2-3-chlorophenyl acetonitrile,3-chlorophenylacetonitrile,3-chlorobenzeneacetonitrile,m-chlorobenzyl cyanide,acetonitrile, m-chlorophenyl,benzeneacetonitrile, 3-chloro,m-chlorophenyl acetonitrile,2-3-chlorophenyl ethanenitrile PubChem CID: 73722 IUPAC Name: 2-(3-chlorophenyl)acetonitrile SMILES: C1=CC(=CC(=C1)Cl)CC#N

PubChem CID 73722
CAS 1529-41-5
Molecular Weight (g/mol) 151.593
MDL Number MFCD00001908
SMILES C1=CC(=CC(=C1)Cl)CC#N
Synonym 3-chlorobenzyl cyanide,3-chlorophenyl acetonitrile,2-3-chlorophenyl acetonitrile,3-chlorophenylacetonitrile,3-chlorobenzeneacetonitrile,m-chlorobenzyl cyanide,acetonitrile, m-chlorophenyl,benzeneacetonitrile, 3-chloro,m-chlorophenyl acetonitrile,2-3-chlorophenyl ethanenitrile
IUPAC Name 2-(3-chlorophenyl)acetonitrile
InChI Key GTIKLPYCSAMPNG-UHFFFAOYSA-N
Molecular Formula C8H6ClN
15

4-Chlorobenzyl Cyanide 98.0+%, TCI America™

CAS: 140-53-4 Molecular Formula: C8H6ClN Molecular Weight (g/mol): 151.593 MDL Number: MFCD00001918 InChI Key: IVYMIRMKXZAHRV-UHFFFAOYSA-N Synonym: 4-chlorobenzyl cyanide,4-chlorophenyl acetonitrile,4-chlorophenylacetonitrile,2-4-chlorophenyl acetonitrile,p-chlorobenzyl cyanide,4-chlorobenzeneacetonitrile,benzeneacetonitrile, 4-chloro,p-chlorophenyl acetonitrile,p-chlorophenylacetonitrile,4-chlorobenzylcyanide PubChem CID: 241582 ChEBI: CHEBI:17346 IUPAC Name: 2-(4-chlorophenyl)acetonitrile SMILES: C1=CC(=CC=C1CC#N)Cl

PubChem CID 241582
CAS 140-53-4
Molecular Weight (g/mol) 151.593
ChEBI CHEBI:17346
MDL Number MFCD00001918
SMILES C1=CC(=CC=C1CC#N)Cl
Synonym 4-chlorobenzyl cyanide,4-chlorophenyl acetonitrile,4-chlorophenylacetonitrile,2-4-chlorophenyl acetonitrile,p-chlorobenzyl cyanide,4-chlorobenzeneacetonitrile,benzeneacetonitrile, 4-chloro,p-chlorophenyl acetonitrile,p-chlorophenylacetonitrile,4-chlorobenzylcyanide
IUPAC Name 2-(4-chlorophenyl)acetonitrile
InChI Key IVYMIRMKXZAHRV-UHFFFAOYSA-N
Molecular Formula C8H6ClN