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3-METHOXYBENZYLISOTHIOCYANATE

3-METHOXYBENZYLISOTHIOCYANATE structure

CAS No:
75272-77-4
Formula:
C9H9NOS
Chemical Name:
3-METHOXYBENZYLISOTHIOCYANATE
Synonyms:
3-Methoxybenzyl isothiocyate, 99%;3-METHOXYBENZYL ISOTHIOCYANATE;1-(isothiocyanatomethyl)-3-methoxybenzene;Benzene, 1-(isothiocyanatomethyl)-3-methoxy-

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3-METHOXYBENZYLISOTHIOCYANATE Basic Attributes

Molecular Weight：

179.24

Exact Mass：

179.04048508 g/mol

UNII：

J711Q1ZGCA

DSSTox ID：

DTXSID70226235

HScode：

2930909090

Characteristics

PSA：

53.68000

XLogP3：

2.29800

Density：

1,15 g/cm3

Boiling Point：

120°C 1mm

Flash Point：

129.8ºC

Refractive Index：

1.544

Safety Information

Hazard category：

IRRITANT-HARMFUL

Transport codes：

2810

hazard class code：

20/21/22-36/37/38

safety instructions：

26-36/37/39

GHS Classification：

|Warning|H302 (50%): 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 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

3-methoxybenzyl isothiocyanate

Computed Properties

Molecular Weight:179.24
XLogP3:3.4
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:179.04048508
Monoisotopic Mass:179.04048508
Topological Polar Surface Area:53.7
Heavy Atom Count:12
Complexity:177
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 3-METHOXYBENZYLISOTHIOCYANATE

Basic Attributes
Characteristics
Safety Information
Drug Information
Computed Properties

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