132330

Sigma-Aldrich

p-Tolunitrile

98%

Synonym(s):
4-Methylbenzonitrile
Linear Formula:
CH3C6H4CN
CAS Number:
Molecular Weight:
117.15
Beilstein/REAXYS Number:
507386
EC Number:
MDL number:
PubChem Substance ID:
NACRES:
NA.22

Quality Level

assay

98%

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.)

SMILES string

Cc1ccc(cc1)C#N

InChI

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

InChI key

VCZNNAKNUVJVGX-UHFFFAOYSA-N

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Related Categories

Pictograms

Exclamation markHealth hazard

Signal Word

Danger

Hazard Statements

hazcat

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

Target Organs

Respiratory system

storage_class_code

11 - Combustible Solids

WGK Germany

WGK 2

Personal Protective Equipment

dust mask type N95 (US),Eyeshields,Gloves

Certificate of Analysis

Certificate of Origin

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)
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...
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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