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4-Oxo-1-phenylcyclohexanecarbonitrile

4-Oxo-1-phenylcyclohexanecarbonitrile structure

CAS No:
25115-74-6
Formula:
C13H13NO
Chemical Name:
4-Oxo-1-phenylcyclohexanecarbonitrile
Synonyms:
Cyclohexanecarbonitrile,4-oxo-1-phenyl-;4-Oxo-1-phenylcyclohexanecarbonitrile;4-Cyano-4-phenylcyclohexanone;4-Phenyl-4-cyanocyclohexanone;4-Phenyl-4-cyanocyclohexan-1-one;4-Oxo-1-phenylcyclohexane-1-carbonitrile
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

WHITE TO BEIGE CRYSTALLINE SOLID

4-Oxo-1-phenylcyclohexanecarbonitrile Basic Attributes

Molecular Weight：

199.25

Exact Mass：

199.25

BRN：

2645593

EC Number：

246-631-7

DSSTox ID：

DTXSID80179804

HScode：

2926909090

Characteristics

PSA：

40.9

XLogP3：

1.54

Appearance：

White to beige Crystalline Solid

Density：

1.1±0.1 g/cm3

Melting Point：

114-115 °C @ Solvent: Benzene

Boiling Point：

148-150 °C @ Press: 0.4 Torr

Flash Point：

182.8±27.9 °C

Refractive Index：

1.557

Safety Information

Packing level：

III

Hazard category：

6.1

Transport codes：

UN3439

hazard class code：

36/37/38-20/21/22

safety instructions：

36/37/39-26

Marks：

Precautionary statement(s)：

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, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302+H312+H332 (14.29%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]|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 7 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Computed Properties

Molecular Weight:199.25
XLogP3:1.6
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:199.099714038
Monoisotopic Mass:199.099714038
Topological Polar Surface Area:40.9
Heavy Atom Count:15
Complexity:283
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Latest News on 4-Oxo-1-phenylcyclohexanecarbonitrile

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Guide of 4-Oxo-1-phenylcyclohexanecarbonitrile

Description
Basic Attributes
Characteristics
Safety Information
Computed Properties
Latest News
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4-Oxo-1-phenylcyclohexanecarbonitrile

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