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2-METHYLBUTYLISOTHIOCYANATE

2-METHYLBUTYLISOTHIOCYANATE structure

CAS No:
4404-51-7
Formula:
C6H11NS
Chemical Name:
2-METHYLBUTYLISOTHIOCYANATE
Synonyms:
2-METHYLBUTYLISOTHIOCYANATE;1-Isothiocyanato-2-methylbutane;2-Methylbutylisothiocyanate,95+%;2-Methyl-1-butylisothiocyanate,95%
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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2-METHYLBUTYLISOTHIOCYANATE Basic Attributes

Molecular Weight：

129.22300

Exact Mass：

129.06100

HScode：

2930909090

Characteristics

PSA：

44.45000

XLogP3：

2.13530

Density：

0.95

Boiling Point：

84ºC

Refractive Index：

1.484

Safety Information

Packing level：

III

Hazard category：

6.1

Transport codes：

UN 2810

hazard class code：

R23/24/25

safety instructions：

S45-S36-S37-S39

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

GHS Classification：

|Danger|H301 (16.67%): Toxic if swallowed [Danger Acute toxicity, oral]|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 6 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Computed Properties

Molecular Weight:129.23
XLogP3:3.3
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:3
Exact Mass:129.06122053
Monoisotopic Mass:129.06122053
Topological Polar Surface Area:44.4
Heavy Atom Count:8
Complexity:94.7
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 2-METHYLBUTYLISOTHIOCYANATE

Basic Attributes
Characteristics
Safety Information
Computed Properties
Latest News
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2-METHYLBUTYLISOTHIOCYANATE

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