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3,4-Dimethylbenzonitrile

3,4-Dimethylbenzonitrile structure

CAS No:
22884-95-3
Formula:
C9H9N
Chemical Name:
3,4-Dimethylbenzonitrile
Synonyms:
Benzonitrile,3,4-dimethyl-;3,4-Dimethylbenzonitrile;1,2-Dimethyl-4-cyanobenzene
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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3,4-Dimethylbenzonitrile Basic Attributes

Molecular Weight：

131.17

Exact Mass：

131.17

EC Number：

245-293-8

UNII：

9478C1670I

DSSTox ID：

DTXSID80177426

HScode：

2926909090

Characteristics

PSA：

23.79000

XLogP3：

2.17508

Density：

0.99±0.1 g/cm3

Melting Point：

69-69.5 °C

Boiling Point：

118-122 °C @ Press: 15 Torr

Flash Point：

107.1ºC

Refractive Index：

1.525

Vapor Pressure：

0.0182mmHg at 25°C

Safety Information

Packing level：

III

Hazard category：

IRRITANT-HARMFUL

Transport codes：

3276

hazard class code：

20/21/22-36/37/38-22

safety instructions：

26-36/37/39-36/37

RTECS Number：

DI4357500

Marks：

GHS Classification：

|Warning|H302 (97.83%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, and P501|Aggregated GHS information provided by 46 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Computed Properties

Molecular Weight:131.17
XLogP3:2.9
Hydrogen Bond Acceptor Count:1
Exact Mass:131.073499291
Monoisotopic Mass:131.073499291
Topological Polar Surface Area:23.8
Heavy Atom Count:10
Complexity:153
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes