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4-Methoxybenzyl isothiocyanate

4-Methoxybenzyl isothiocyanate structure

CAS No:
3694-57-3
Formula:
C9H9NOS
Chemical Name:
4-Methoxybenzyl isothiocyanate
Synonyms:
Benzene,1-(isothiocyanatomethyl)-4-methoxy-;Isothiocyanic acid,p-methoxybenzyl ester;1-(Isothiocyanatomethyl)-4-methoxybenzene;p-Methoxybenzyl isothiocyanate;4-Methoxybenzyl isothiocyanate;α-Isothiocyanato-p-methoxytoluene;1-Isothiocyanatomethyl-4-methoxybenzene
Categories:
Chemical Reagents > Organic Reagents

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Description

clear yellow liquid

4-Methoxybenzyl isothiocyanate Basic Attributes

Molecular Weight：

179.24

Exact Mass：

179.24

BRN：

2089549

EC Number：

-0

UNII：

2PA7V3TJK2

DSSTox ID：

DTXSID80190438

HScode：

2930909090

Characteristics

PSA：

53.7

XLogP3：

3.3

Appearance：

White Crystalline Powder and/or Chunks

Density：

1.0872

Boiling Point：

133 °C @ Press: 0.7 Torr

Flash Point：

132-133°C/0.7mm

Refractive Index：

1.591-1.598

Water Solubility：

Hydrolyzes in water.

Storage Conditions：

-20°C

Safety Information

Packing level：

Ⅲ

Hazard category：

6.1

Transport codes：

2810

hazard class code：

36/37/38-20/21/22-43-36

safety instructions：

36/37/39-26-36/37

Marks：

Xn,Xi

Precautionary statement(s)：

P260, P261, P264, P270, P271, P280, P301+P310, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P311, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, P501

Hazard Statements：

H301+H311+H331

GHS Classification：

|Danger|H301+H311+H331 (12.5%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]|P260, P261, P264, P270, P271, P280, P301+P310, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P311, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 8 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Computed Properties

Molecular Weight:179.24
XLogP3:3.3
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:169
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 4-Methoxybenzyl isothiocyanate

Description
Basic Attributes
Characteristics
Safety Information
Computed Properties
Latest News
Learn More Other Chemicals

4-Methoxybenzyl isothiocyanate

SDS

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