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4-[(Trifluoromethyl)sulfonyl]benzonitrile

4-[(Trifluoromethyl)sulfonyl]benzonitrile structure

CAS No:
312-21-0
Formula:
C8H4F3NO2S
Chemical Name:
4-[(Trifluoromethyl)sulfonyl]benzonitrile
Synonyms:
Benzonitrile,4-[(trifluoromethyl)sulfonyl]-;4-[(Trifluoromethyl)sulfonyl]benzonitrile;4-(Trifluoromethylsulfonyl)benzonitrile;4-Cyanophenyl trifluoromethyl sulfone

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4-[(Trifluoromethyl)sulfonyl]benzonitrile Basic Attributes

Molecular Weight：

235.18

Exact Mass：

235.18

DSSTox ID：

DTXSID40380671

HScode：

2926909090

Characteristics

PSA：

66.3

XLogP3：

2.93258

Density：

1.54g/cm3

Melting Point：

89-90 °C @ Solvent: Ethanol

Boiling Point：

322.4ºC at 760mmHg

Flash Point：

148.8ºC

Refractive Index：

1.543

Safety Information

Packing level：

III

Hazard category：

6.1

Transport codes：

3439

hazard class code：

R22;R36/37/38

safety instructions：

S22-S36/37/39

Marks：

Xi: Irritant;

GHS Classification：

|Danger|H301 (20%): Toxic if swallowed [Danger Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P310, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P311, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 5 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Computed Properties

Molecular Weight:235.19
XLogP3:2.4
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:1
Exact Mass:234.99148403
Monoisotopic Mass:234.99148403
Topological Polar Surface Area:66.3
Heavy Atom Count:15
Complexity:365
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 4-[(Trifluoromethyl)sulfonyl]benzonitrile

Basic Attributes
Characteristics
Safety Information
Computed Properties

4-[(Trifluoromethyl)sulfonyl]benzonitrile

SDS

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