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Isopropyl isothiocyanate

Isopropyl isothiocyanate structure

CAS No:
2253-73-8
Formula:
C4H7NS
Chemical Name:
Isopropyl isothiocyanate
Synonyms:
Propane,2-isothiocyanato-;Isothiocyanic acid,isopropyl ester;2-Isothiocyanatopropane;Isopropyl isothiocyanate;2-Propyl isothiocyanate;Putranjivin;Putranjivine
Categories:
Chemical Reagents > Organic Reagents

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Description

Colorless liquid Colorless liquid; penetrating, mustard-like aroma.

Colourless liquid; Penetrating mustard-like aroma

Isopropyl isothiocyanate Basic Attributes

Molecular Weight：

101.17

Exact Mass：

101.17

BRN：

1739163

EC Number：

218-851-3

UNII：

46561PKP9T

DSSTox ID：

DTXSID60177045

HScode：

2930909090

Characteristics

PSA：

44.4

XLogP3：

1.82

Appearance：

Colourless liquid; Penetrating mustard-like aroma

Density：

0.9475 g/cm³ @ Temp: 20 °C

Melting Point：

168-170 °C

Boiling Point：

138 °C

Flash Point：

104 °F

Refractive Index：

1.486

Water Solubility：

Miscible with methanol. Hydrolyzes in water.

Vapor Pressure：

7.58mmHg at 25°C

Safety Information

Packing level：

III

Hazard category：

Transport codes：

UN 1993 3/PG 3

wgk germany：

hazard class code：

10-36/37/38-23/24/25

safety instructions：

16-26-36-45-38-36/37/39-28A

Marks：

Xi,T

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H226-H315-H319-H335

GHS Classification：

|Danger|H226 (95.65%): Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P260, P261, P264, P271, P280, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P332+P313, P337+P313, P362, P363, P370+P378, P403+P233, P403+P235, P405, and P501|Aggregated GHS information provided by 46 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

isopropyl isothiocyanate

Isopropyl isothiocyanate Use and Manufacturing

Use Classification：

Flavoring Agents -> JECFA Flavorings Index

Food Additive Classes：

Flavoring Agents

Computed Properties

Molecular Weight:101.17
XLogP3:2.4
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:101.02992040
Monoisotopic Mass:101.02992040
Topological Polar Surface Area:44.4
Heavy Atom Count:6
Complexity:71.6
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Isopropyl isothiocyanate

CAS No.: 2253-73-8

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Isopropyl isothiocyanate

CAS No.: 2253-73-8

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Content: 98%

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