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Phenethyl isocyanate

Phenethyl isocyanate structure

CAS No:
1943-82-4
Formula:
C9H9NO
Chemical Name:
Phenethyl isocyanate
Synonyms:
Benzene,(2-isocyanatoethyl)-;Isocyanic acid,phenethyl ester;Phenethyl alcohol,isocyanate;(2-Isocyanatoethyl)benzene;Phenethyl isocyanate;2-Phenylethyl isocyanate;β-Phenylethyl isocyanate;1025436-20-7
Categories:
Chemical Reagents > Organic Reagents

Description

colorless to yellow liquidChEBI: An isocyanate having a 2-phenylethyl group attached to the nitrogen.

2-phenylethyl isocyanate is an isocyanate having a 2-phenylethyl group attached to the nitrogen. It has a role as a hapten.

Phenethyl isocyanate Basic Attributes

Molecular Weight：

147.17

Exact Mass：

147.17

EC Number：

413-080-0

UNII：

W78MJV7AIA

DSSTox ID：

DTXSID10173052

HScode：

29291090

Characteristics

PSA：

29.4

XLogP3：

3.02

Appearance：

Colorless to yellow Liquid

Density：

1.0618 g/cm³ @ Temp: 20 °C

Boiling Point：

109-111 °C @ Press: 13 Torr

Flash Point：

212 °F

Refractive Index：

n 20/D 1.522(lit.)

Water Solubility：

decomposes

Vapor Pressure：

0.073mmHg at 25°C

Safety Information

Packing level：

III

Hazard category：

IRRITANT

Transport codes：

UN 2206 6.1/PG 3

wgk germany：

hazard class code：

22-23-35-42/43-51/53-25

safety instructions：

23-26-36/37/39-43-45-61-43A

Marks：

T,C,N

Hazard note：

Toxic/Corrosive

Precautionary statement(s)：

P261-P273-P280-P305 + P351 + P338-P310

Hazard Statements：

H302-H314-H317-H331-H334-H411

GHS Classification：

|Danger|H302: Harmful if swallowed [Warning Acute toxicity, oral]|P260, P261, P264, P270, P271, P272, P273, P280, P285, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P304+P341, P305+P351+P338, P310, P311, P321, P330, P333+P313, P342+P311, P363, P391, P403+P233, P405, and P501|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|Aggregated GHS information provided by 11 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|H302 (97.44%): Harmful if swallowed [Warning Acute toxicity, oral]|Aggregated GHS information provided by 39 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

phenylethyl isocyanate

Phenethyl isocyanate Use and Manufacturing

It is mainly used as a key intermediate for the synthesis of glimepiride, a new type of hypoglycemic drug. Glimepiride is a new generation of sulfonylurea drugs for the treatment of type 2 diabetes.

Computed Properties

Molecular Weight:147.17
XLogP3:2.9
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:3
Exact Mass:147.068413911
Monoisotopic Mass:147.068413911
Topological Polar Surface Area:29.4
Heavy Atom Count:11
Complexity:144
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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