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3-Acetylbenzonitrile

3-Acetylbenzonitrile structure

CAS No:
6136-68-1
Formula:
C9H7NO
Chemical Name:
3-Acetylbenzonitrile
Synonyms:
Benzonitrile,3-acetyl-;Benzonitrile,m-acetyl-;3-Acetylbenzonitrile;3′-Cyanoacetophenone;m-Cyanoacetophenone;m-Acetylbenzonitrile;NSC 210360;1-(3-Cyanophenyl)ethanone
Categories:
Chemical Reagents > Organic Reagents

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Description

Pale yellowish-orange to brown powder

3-Acetylbenzonitrile Basic Attributes

Molecular Weight：

145.16

Exact Mass：

145.16

BRN：

2079629

EC Number：

228-110-6

UNII：

TSJ72034P9

NSC Number：

210360

DSSTox ID：

DTXSID50210273

HScode：

2926909090

Characteristics

PSA：

40.9

XLogP3：

1.2

Appearance：

Pale yellow-orange to brown Powder

Density：

1.1±0.1 g/cm3

Melting Point：

98-100 °C

Boiling Point：

120 °C (5 mmHg)

Flash Point：

120°C/5mm

Refractive Index：

1.539

Water Solubility：

Insoluble in water.

Storage Conditions：

Store below +30°C.

Safety Information

Packing level：

III

Hazard category：

6.1

Transport codes：

3439

wgk germany：

hazard class code：

20/21/22-36/37/38

safety instructions：

26-37/39

Marks：

Xn,Xi

Hazard note：

Harmful/Irritant

Precautionary statement(s)：

P261-P280-P305 + P351 + P338

Hazard Statements：

H302 + H312 + H332-H315-H319-H335

GHS Classification：

|Warning|H302 (97.83%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 46 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

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:201
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Sodium bicarbonate

Zinc acetate dihydrate

Argon

Acetonitrile

Trifluoroacetic acid

Sodium nitrite

Hydrochloric acid

Sodium chloride

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