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294098

Sigma-Aldrich

Benzonitrile

anhydrous, ≥99%

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Synonym(s):
Phenyl cyanide
Linear Formula:
C6H5CN
CAS Number:
Molecular Weight:
103.12
Beilstein:
506893
EC Number:
MDL number:
eCl@ss:
39031505
PubChem Substance ID:
NACRES:
NA.21

grade

anhydrous

Quality Level

Assay

≥99%

form

liquid

expl. lim.

0.34-6.3 %

impurities

<0.003% water
<0.005% water (100 mL pkg)

evapn. residue

<0.0003%

refractive index

n20/D 1.528 (lit.)

bp

191 °C (lit.)

mp

−13 °C (lit.)

SMILES string

N#Cc1ccccc1

InChI

1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H

InChI key

JFDZBHWFFUWGJE-UHFFFAOYSA-N

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This Item
AX0151AX0152491896
Benzonitrile anhydrous, &#8805;99%

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Benzonitrile

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Acetonitrile

Benzonitrile-d5 99 atom % D

Sigma-Aldrich

491896

Benzonitrile-d5

assay

≥99%

assay

≥99.9% (GC)

assay

≥99.9% (GC)

assay

99% (CP)

form

liquid

form

liquid

form

liquid

form

-

expl. lim.

0.34-6.3 %

expl. lim.

16 %

expl. lim.

16 %

expl. lim.

-

impurities

<0.003% water, <0.005% water (100 mL pkg)

impurities

≤0.16 μeq/g Titrable base, ≤0.20 ppm Free amine (as dimethylamine), ≤0.8 μeq/g Titrable acid, ≤10 ppm Water (H2O)

impurities

≤0.6 μeq/g Titrable base, ≤1 ppm Free amine (as dimethylamine), ≤10 ppm Water (H2O), ≤2.0 μeq/g Titrable acid

impurities

-

refractive index

n20/D 1.528 (lit.)

refractive index

n20/D 1.344 (lit.)

refractive index

n20/D 1.344 (lit.)

refractive index

n20/D 1.528 (lit.)

Application

Benzonitrile may be used in the synthesis of organic building blocks such as 2-cyclopentylacetophenone, 4-carbomethoxy-5-methoxy-2-phenyl-1,3-oxazole and 1-phenyl-3,4-dihydro-6,7-methylenedioxyisoquinoline. It may also be used as a solvent in the synthesis of bis(trifluoromethyl)diazomethane.

Pictograms

Exclamation mark

Signal Word

Warning

Hazard Statements

Hazard Classifications

Acute Tox. 4 Dermal - Acute Tox. 4 Oral

Storage Class Code

6.1A - Combustible, acute toxic Cat. 1 and 2 / very toxic hazardous materials

WGK

WGK 1

Flash Point(F)

158.0 °F - closed cup

Flash Point(C)

70 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

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25G
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Benzonitrile

Selective halogen-lithium exchange reactions of 2-(2'-halophenyl)ethyl halides: synthesis of 4,5-methylenedioxybenzocyclobutene and 1-phenyl-3,4-dihydro-6,7-methylenedioxyisoquinoline
Jakiela DJ, et al
Organic Syntheses, 62, 74-74 (1984)
Bis(trifluoromethyl)diazomethane
Middleton WJ and Gale DM
Organic Syntheses, 50, 6-6 (1970)
Rhodium-catalyzed heterocycloaddition of a diazomalonate and a nitrile: 4-carbomethoxy-5-methoxy-2-phenyl-1,3-oxazole
Tullis JS and Helquist P
Organic Syntheses, 74, 229-229 (1997)
A multiphase reaction medium including pressurized carbon dioxide and water for selective hydrogenation of benzonitrile with a Pd/Al2O3 catalyst.
Yoshida H, et al.
Applied Catalysis A: General, 456, 215-222 (2013)
Lanthanide-imido complexes and their reactions with benzonitrile.
Dongmei Cui et al.
Angewandte Chemie (International ed. in English), 44(6), 959-962 (2004-12-22)

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