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294098

Sigma-Aldrich

Benzonitrile

anhydrous, ≥99%

Synonym(s):

Phenyl cyanide

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About This Item

Linear Formula:
C6H5CN
CAS Number:
100-47-0
Molecular Weight:
103.12
Beilstein:
506893
EC Number:
202-855-7
MDL number:
MFCD00001770
UNSPSC Code:
12352002
eCl@ss:
39031505
PubChem Substance ID:
57648369
NACRES:
NA.21

grade

anhydrous

Quality Level

100

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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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
GHS07

Signal Word

Warning

Hazard Statements

H302 + H312

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

Regulatory Listings

Regulatory Listings are mainly provided for chemical products. Only limited information can be provided here for non-chemical products. No entry means none of the components are listed. It is the user’s obligation to ensure the safe and legal use of the product.

PDSCL

Deleterious substance

FSL

Flammable liquids
Type 3 petroleums
Hazardous rank III
Water insoluble liquid

ISHL Indicated Name

Substances Subject to be Indicated Names

ISHL Notified Names

Substances Subject to be Notified Names

JAN Code

294098-1L:4.548173131023E12
294098-100ML:4.548173131016E12
294098-2L:4.54817313103E12

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Certificates of Analysis (COA)

Lot/Batch Number
SHBM3718
SHBL2073
SHBK6494
SHBJ8742
SHBJ5504

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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)
Bis(trifluoromethyl)diazomethane
Middleton WJ and Gale DM
Organic Syntheses, 50, 6-6 (1970)
Generation and cyclization of 5-hexenyllithium: 2-cyclopentylacetophenone
Bailey WF, et al
Organic Syntheses, 81, 121-121 (2005)
Microwave spectra of isotopic benzonitriles. Refined molecular structure of benzonitrile.
Casado J, et al.
Journal of Molecular Structure, 8(1-2), 211-224 (1971)
Kenji Ueura et al.
Organic letters, 7(11), 2229-2231 (2005-05-20)
[reaction: see text]. The Suzuki-Miyaura-type cross-coupling of arylboron compounds with aryl halides proceeds efficiently in the presence of a rhodium-based catalyst system to produce the corresponding biaryls. Furthermore, it has unexpectedly been observed that the treatment with benzonitrile under similar
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