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Merck
CN

132330

p-Tolunitrile

98%

Synonym(s):

4-Methylbenzonitrile

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About This Item

Linear Formula:
CH3C6H4CN
CAS Number:
104-85-8
Molecular Weight:
117.15
UNSPSC Code:
12352100
NACRES:
NA.22
PubChem Substance ID:
24848050
EC Number:
203-244-8
Beilstein/REAXYS Number:
507386
MDL number:
MFCD00001827
Assay:
98%
Form:
solid

Key Documents

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InChI key

VCZNNAKNUVJVGX-UHFFFAOYSA-N

InChI

1S/C8H7N/c1-7-2-4-8(6-9)5-3-7/h2-5H,1H3

SMILES string

Cc1ccc(cc1)C#N

assay

98%

form

solid

bp

103-106 °C/20 mmHg (lit.), 217 °C (lit.)

mp

26-28 °C (lit.)

solubility

alcohol: very soluble, diethyl ether: very soluble, water: insoluble

density

0.981 g/mL at 25 °C (lit.)

functional group

nitrile

Quality Level

200

Related Categories

pictograms

Health hazardExclamation mark
GHS08,GHS07

signalword

Danger

Hazard Classifications

Eye Irrit. 2 - Resp. Sens. 1 - Skin Irrit. 2 - STOT SE 3

target_organs

Respiratory system

Storage Class

11 - Combustible Solids

wgk

WGK 2

ppe

dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Regulatory Information

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Certificates of Analysis (COA)

Lot/Batch Number
SDBB5480
BCCC8141
BCBZ9632
1451625V
1451625

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Kei Ohkubo et al.
Journal of the American Chemical Society, 125(42), 12850-12859 (2003-10-16)
A ring-substituted toluene with an electron-withdrawing substituent, p-tolunitrile, is oxygenated by molecular oxygen to yield the corresponding aldehyde with tetrafluoro-p-dicyanobenzene as a photocatalyst under photoirradiation with an Hg lamp (lambda > 300 nm). The oxygenation of a ring-substituted toluene with
Vibronic spectroscopy of jet-cooled p-cyanobenzyl radical: D1? D0 spectra and vibrational mode assignments.
Lee SK and Ahn BU.
Chemical Physics Letters, 320(5), 601-606 (2000)
Niina Tani et al.
Bioorganic & medicinal chemistry, 22(23), 6655-6664 (2014-12-03)
Inhibition of CYP2A6-mediated nicotine metabolism can reduce cigarette smoking. We sought potent and selective CYP2A6 inhibitors to be used as leads for drugs useful in smoking reduction therapy, by evaluating CYP2A6 inhibitory effect of novel formyl, alkyl amine or carbonitrile

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