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4-Acetylbenzonitrile

4-Acetylbenzonitrile structure

CAS No:
1443-80-7
Formula:
C9H7NO
Chemical Name:
4-Acetylbenzonitrile
Synonyms:
Benzonitrile,4-acetyl-;Benzonitrile,p-acetyl-;4-Acetylbenzonitrile;p-Cyanoacetophenone;4-Cyanoacetophenone;4′-Cyanoacetophenone;4-Cyanophenyl methyl ketone;p-Acetylbenzonitrile;Methyl p-cyanophenyl ketone;p-Cyanophenyl methyl ketone;1-(4-Cyanophenyl)ethanone;1-Acetyl-4-benzonitrile;Methyl 4-cyanophenyl ketone
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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4-Acetylbenzonitrile Basic Attributes

Molecular Weight：

145.16

Exact Mass：

145.16

BRN：

1932887

EC Number：

215-885-0

DSSTox ID：

DTXSID10162668

HScode：

2926909090

Characteristics

PSA：

40.9

XLogP3：

1.2

Appearance：

Light yellow to yellow-beige Crystalline Mass or Crystalline Powder and Chunks

Density：

1.1±0.1 g/cm3

Melting Point：

57-58 °C

Boiling Point：

117 °C @ Press: 4 Torr

Flash Point：

95-96°C/14mm

Refractive Index：

1.539

Water Solubility：

soluble in chloroform. Insoluble in water.

Storage Conditions：

0-6°C

Safety Information

Packing level：

III

Hazard category：

6.1

Transport codes：

3276

wgk germany：

hazard class code：

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

safety instructions：

36-36/37/39-26-22

Marks：

Xn,Xi

Hazard note：

Harmful/Irritant

Precautionary statement(s)：

P264, P270, P280, P301+P312, P302+P352, P305+P351+P338, P321, P330, P332+P313, P337+P313, P362, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (96.08%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P280, P301+P312, P302+P352, P305+P351+P338, P321, P330, P332+P313, P337+P313, P362, and P501|Aggregated GHS information provided by 51 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

4-Acetylbenzonitrile Use and Manufacturing

Used in the preparation of antimalarial isonitriles.

Computed Properties

Molecular Weight:145.16
XLogP3:1.2
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:145.052763847
Monoisotopic Mass:145.052763847
Topological Polar Surface Area:40.9
Heavy Atom Count:11
Complexity:193
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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