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Benzoic acid, 2-isothiocyanato-, methyl ester

Benzoic acid, 2-isothiocyanato-, methyl ester structure

CAS No:
16024-82-1
Formula:
C9H7NO2S
Chemical Name:
Benzoic acid, 2-isothiocyanato-, methyl ester
Synonyms:
Benzoic acid,2-isothiocyanato-,methyl ester;Benzoic acid,o-isothiocyanato-,methyl ester;Methyl 2-isothiocyanatobenzoate;2-(Methoxycarbonyl)phenyl isothiocyanate;2-Isothiocyanato-benzoic acid methyl ester
Categories:
Chemical Reagents > Organic Reagents

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Description

DARK RED TO BROWN LIQUID

Benzoic acid, 2-isothiocyanato-, methyl ester Basic Attributes

Molecular Weight：

193.22

Exact Mass：

193.22

BRN：

2720655

EC Number：

240-164-2

DSSTox ID：

DTXSID70166844

HScode：

29291090

Characteristics

PSA：

70.8

XLogP3：

2.20750

Density：

1.25

Melting Point：

25°C

Boiling Point：

100-102 °C @ Press: 0.35 Torr

Flash Point：

126 °C

Refractive Index：

1.5354-1.5374

Safety Information

Packing level：

III

Hazard category：

6.1

Transport codes：

2810

hazard class code：

36/38-22-43

safety instructions：

37/39-26-36/37

Marks：

Xn,Xi

Precautionary statement(s)：

P260, P261, P264, P270, P271, P280, 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, P362, P363, P403+P233, P405, P501

Hazard Statements：

H302

GHS Classification：

|Danger|H302 (83.33%): 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, P311, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 6 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

methyl 2-isothiocyanatobenzoate

Computed Properties

Molecular Weight:193.22
XLogP3:3.2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:3
Exact Mass:193.01974964
Monoisotopic Mass:193.01974964
Topological Polar Surface Area:70.8
Heavy Atom Count:13
Complexity:236
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of Benzoic acid, 2-isothiocyanato-, methyl ester

Description
Basic Attributes
Characteristics
Safety Information
Drug Information
Computed Properties
Latest News
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Benzoic acid, 2-isothiocyanato-, methyl ester

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