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4-(2-hydroxypropan-2-yl)benzonitrile

4-(2-hydroxypropan-2-yl)benzonitrile structure

CAS No:
77802-22-3
Formula:
C10H11NO
Chemical Name:
4-(2-hydroxypropan-2-yl)benzonitrile
Synonyms:
4-(2-hydroxypropan-2-yl)benzonitrile;Benzonitrile, 4-(1-hydroxy-1-methylethyl)-

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4-(2-hydroxypropan-2-yl)benzonitrile Basic Attributes

Molecular Weight：

161.2

Exact Mass：

161.084063974 g/mol

DSSTox ID：

DTXSID60343405

Characteristics

PSA：

44 Å²

Density：

1.09±0.1 g/cm3

Melting Point：

49-51 °C

Boiling Point：

299.0±23.0 °C(Predicted)

PKA：

14.12±0.29

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:161.20
XLogP3:1.3
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:161.084063974
Monoisotopic Mass:161.084063974
Topological Polar Surface Area:44
Heavy Atom Count:12
Complexity:193
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 4-(2-hydroxypropan-2-yl)benzonitrile

Basic Attributes
Characteristics
Safety Information
Computed Properties

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