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Merck

B8959

Benzonitrile

ReagentPlus®, 99%

Synonym(s):

Phenyl cyanide

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About This Item

Linear Formula:
C6H5CN
CAS Number:
100-47-0
Molecular Weight:
103.12
NACRES:
NA.21
PubChem Substance ID:
329773147
eCl@ss:
39031505
UNSPSC Code:
12352117
EC Number:
202-855-7
MDL number:
MFCD00001770
Beilstein/REAXYS Number:
506893
Assay:
99%
Bp:
191 °C (lit.)

Key Documents

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Quality Level

200

product line

ReagentPlus®

assay

99%

form

liquid

expl. lim.

0.34-6.3 %

dilution

(for general lab use)

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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General description

Benzonitrile, also known as a phenyl cyanide compound, is a useful solvent and a versatile precursor to many derivatives. It is a good solvent for the study of inorganic, organic, anhydrous, and organometallic compounds.

Application

Benzonitrile can be used as:
  • An electrochemical solvent to investigate the electrochemistry, spectroscopic properties, and reactivity of a series of cobalt porphyrins with various substituents.
  • Building block or starting material in various organic synthesis reactions.
  • Employed in coupling reactions, such as Suzuki couplings or Heck reactions, to facilitate the formation of carbon-carbon bonds.

Legal Information

ReagentPlus is a registered trademark of Merck KGaA, Darmstadt, Germany

pictograms

Exclamation mark
GHS07

signalword

Warning

Hazard Classifications

Acute Tox. 4 Dermal - Acute Tox. 4 Oral

Storage Class

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

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.

Deleterious substance

pdsc

Group 4: Flammable liquids + Type 3 petroleums + Hazardous rank III + Water insoluble liquid

fsl

Substances Subject to be Indicated Names

ishl_indicated

Substances Subject to be Notified Names

ishl_notified

B8959-2.5L: + B8959-250ML: + B8959-VAR: + B8959-500ML:4548173189796 + B8959-10L: + B8959-100ML:4548173189765 + B8959-2L:4548173189789 + B8959-18L:4548173276410 + B8959-5ML: + B8959-BULK: + B8959-20L:4548173189772 + B8959-1L:

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Certificates of Analysis (COA)

Lot/Batch Number
SDBB7009
STBL4747
STBL0752
STBK6964
STBK5633

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Electrochemistry and Spectroelectrochemistry of Cobalt Porphyrins with ?-Extending and/or Highly Electron-Withdrawing Pyrrole Substituents. In Situ Electrogeneration of ?-Bonded Complexes
Ke X, et al.
Inorganic Chemistry, 57(3), 1490-1503 (2018)
Purification of solvents for electroanalysis: benzonitrile; dichloromethane; 1, 1-dichloroethane and 1, 2-dichloroethane
Kadish KM, et al.
Pure and Applied Chemistry. Chimie Pure Et Appliquee, 59(5), 703-714 (1987)
Vibrational fundamentals and natural bond orbitals analysis of some tri-fluorinated benzonitriles in ground state
Mukherjee V, et al.
Spectrochimica Acta Part A: Molecular Spectroscopy, 81(1), 609-619 (2011)
Nicholas M Levinson et al.
The journal of physical chemistry. B, 116(35), 10470-10476 (2012-03-28)
The physical properties of solvents strongly affect the spectra of dissolved solutes, and this phenomenon can be exploited to gain insight into the solvent-solute interaction. The large solvatochromic shifts observed for many dye molecules in polar solvents are due to
Mohsen Sajadi et al.
Physical chemistry chemical physics : PCCP, 13(39), 17768-17774 (2011-09-03)
Time-dependent Stokes shifts (TDSS) were measured for diverse polarity probes in water, heavy water, methanol, and benzonitrile, by broadband fluorescence up-conversion with 85 fs time resolution. In water the spectral dynamics is solute-independent and quantitatively described by simple dielectric continuum
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