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4-Bromo-1-isothiocyanato-2-methylbenzene

4-Bromo-1-isothiocyanato-2-methylbenzene structure

CAS No:
19241-38-4
Formula:
C8H6BrNS
Chemical Name:
4-Bromo-1-isothiocyanato-2-methylbenzene
Synonyms:
Benzene,4-bromo-1-isothiocyanato-2-methyl-;Isothiocyanic acid,4-bromo-o-tolyl ester;4-Bromo-1-isothiocyanato-2-methylbenzene;4-Bromo-2-methylphenyl isothiocyanate

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4-Bromo-1-isothiocyanato-2-methylbenzene Basic Attributes

Molecular Weight：

228.10900

Exact Mass：

228.11

EC Number：

242-907-6

DSSTox ID：

DTXSID20172834

HScode：

2930909090

Characteristics

PSA：

44.45000

XLogP3：

3.49180

Density：

1.44g/cm3

Melting Point：

50-51 °C

Boiling Point：

130ºC

Flash Point：

136ºC

Refractive Index：

1.608

Vapor Pressure：

0.00128mmHg at 25°C

Safety Information

Packing level：

III

Hazard category：

6.1

Transport codes：

UN 2811

hazard class code：

R20/21/22; R36/37/38

safety instructions：

S26-S36/37/39

GHS Classification：

|Danger|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P260, P261, P264, P270, P271, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P332+P313, P337+P313, 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:228.11
XLogP3:4.4
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:226.94043
Monoisotopic Mass:226.94043
Topological Polar Surface Area:44.4
Heavy Atom Count:11
Complexity:177
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 4-Bromo-1-isothiocyanato-2-methylbenzene

Basic Attributes
Characteristics
Safety Information
Computed Properties

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