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Butyl isothiocyanate

Butyl isothiocyanate structure

CAS No:
592-82-5
Formula:
C5H9NS
Chemical Name:
Butyl isothiocyanate
Synonyms:
Butane,1-isothiocyanato-;Isothiocyanic acid,butyl ester;1-Isothiocyanatobutane;Butyl isothiocyanate;Butyl mustard oil;n-Butyl isothiocyanate;NSC 194808
Categories:
Chemical Reagents > Organic Reagents

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Description

clear colorless to yellow liquid Yellowish liquid; strong irritating green aroma.

Yellowish liquid; Strong irritating green aroma

Butyl isothiocyanate is an isothiocyanate having a butyl group attached to the nitrogen. It has a role as a hapten.

Butyl isothiocyanate Basic Attributes

Molecular Weight：

115.2

Exact Mass：

115.20

BRN：

906839

EC Number：

209-770-4

UNII：

4Y31800S6C

NSC Number：

194808

DSSTox ID：

DTXSID7060467

HScode：

29309090

Characteristics

PSA：

44.4

XLogP3：

2.92

Appearance：

Yellowish liquid; Strong irritating green aroma

Density：

0.9546 g/cm³ @ Temp: 20 °C

Melting Point：

115 °C

Boiling Point：

168 °C

Flash Point：

66 °C

Refractive Index：

1.484

Water Solubility：

Insoluble in water.

Safety Information

Packing level：

III

Hazard category：

Transport codes：

UN 1693 6.1/PG 2

wgk germany：

hazard class code：

20/21/22-34-42

safety instructions：

23-26-36/37-39-45

RTECS Number：

NX8420500

Marks：

Hazard note：

Corrosive/Moisture Sensitive

Precautionary statement(s)：

P261-P280-P305 + P351 + P338-P310

Hazard Statements：

H302 + H312 + H332-H314-H317-H334

GHS Classification：

|Danger|H301 (72.78%): Toxic if swallowed [Danger Acute toxicity, oral]|P260, P261, P264, P270, P271, P272, P280, P284, P285, P301+P310, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P304+P341, P305+P351+P338, P310, P312, P320, P321, P322, P330, P333+P313, P342+P311, P361, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 158 companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

butyl isothiocyanate

Butyl isothiocyanate Use and Manufacturing

Uses

Used as medicine, pesticide, dye intermediate

Manufacturing Info：

Butane, 1-isothiocyanato-: ACTIVE

Use Classification：

Food additives -> Flavoring Agents|Flavoring Agents -> JECFA Flavorings Index

Food Additive Classes：

Flavoring Agents

Computed Properties

Molecular Weight:115.20
XLogP3:2.9
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:3
Exact Mass:115.04557046
Monoisotopic Mass:115.04557046
Topological Polar Surface Area:44.4
Heavy Atom Count:7
Complexity:74.1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes