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3-(2-METHYLPHENYL)-3-OXOPROPANENITRILE

3-(2-METHYLPHENYL)-3-OXOPROPANENITRILE structure

CAS No:
35276-81-4
Formula:
C10H9NO
Chemical Name:
3-(2-METHYLPHENYL)-3-OXOPROPANENITRILE
Synonyms:
Benzenepropanenitrile, 2-Methyl-b-oxo-;JR-8667, 3-Oxo-3-o-tolylpropanenitrile, 97%;Benzenepropanenitrile, 2-methyl-β-oxo-

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3-(2-METHYLPHENYL)-3-OXOPROPANENITRILE Basic Attributes

Molecular Weight：

159.18

Exact Mass：

159.068413911 g/mol

DSSTox ID：

DTXSID50366401

HScode：

2926909090

Characteristics

PSA：

40.86000

XLogP3：

2.09138

Density：

1.081±0.06 g/cm3

Melting Point：

81-82 °C

Boiling Point：

310.9±25.0 °C(Predicted)

Flash Point：

141.8ºC

Refractive Index：

1.532

PKA：

7.73±0.10

Safety Information

GHS Classification：

|Warning|H302 (100%): 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|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Computed Properties

Molecular Weight:159.18
XLogP3:1.9
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:159.068413911
Monoisotopic Mass:159.068413911
Topological Polar Surface Area:40.9
Heavy Atom Count:12
Complexity:213
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 3-(2-METHYLPHENYL)-3-OXOPROPANENITRILE

Basic Attributes
Characteristics
Safety Information
Computed Properties

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