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1-isocyanato-3-(trifluoromethylsulfanyl)benzene

1-isocyanato-3-(trifluoromethylsulfanyl)benzene structure

CAS No:
55225-88-2
Formula:
C8H4F3NOS
Chemical Name:
1-isocyanato-3-(trifluoromethylsulfanyl)benzene
Synonyms:
3-(Trifluoromethylthio)phenyl isocyanate; 3-(trifluoromethylthio)benzenisocyanate;

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1-isocyanato-3-(trifluoromethylsulfanyl)benzene Basic Attributes

Molecular Weight：

219.18400

Exact Mass：

218.99656941

DSSTox ID：

DTXSID20369888

Characteristics

PSA：

54.73000

XLogP3：

3.26580

Density：

1.365g/mL

Boiling Point：

45ºC

Flash Point：

198ºF

Refractive Index：

n20/D 1.506(lit.)

Safety Information

Transport codes：

UN 2206 6.1/PG 3

hazard class code：

R20/21/22; R36/37/38

safety instructions：

S26; S36/37/39

Marks：

Xn; T

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|Aggregated GHS information provided by 38 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Computed Properties

Molecular Weight:219.19
XLogP3:4.4
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:2
Exact Mass:218.99656941
Monoisotopic Mass:218.99656941
Topological Polar Surface Area:54.7
Heavy Atom Count:14
Complexity:237
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 1-isocyanato-3-(trifluoromethylsulfanyl)benzene

Basic Attributes
Characteristics
Safety Information
Computed Properties

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