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3-Ethynylaniline

3-Ethynylaniline structure

CAS No:
54060-30-9
Formula:
C8H7N
Chemical Name:
3-Ethynylaniline
Synonyms:
Benzenamine,3-ethynyl-;3-Ethynylbenzenamine;(3-Aminophenyl)acetylene;m-Ethynylaniline;3-Ethynylaniline;1-Amino-3-ethynylbenzene;(m-Aminophenyl)acetylene;(3-Ethynylphenyl)amine;3-Acetylenylaniline;3-Amino-1-ethynylbenzene
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

Clear yellowish to brown liquid

3-Ethynylaniline Basic Attributes

Molecular Weight：

117.15

Exact Mass：

117.15

BRN：

2935417

EC Number：

258-944-6

UNII：

DU8GFZ5KGE

HScode：

29214990

Characteristics

PSA：

XLogP3：

1.3

Appearance：

Clear yellow to brown Liquid

Density：

1.04

Melting Point：

27°C

Boiling Point：

78-80 °C @ Press: 0.2 Torr

Flash Point：

138 °F

Refractive Index：

1.614-1.616

Water Solubility：

Insoluble in water.

Storage Conditions：

2-8°C

Safety Information

Packing level：

Ⅲ

Hazard category：

Transport codes：

UN 1993 3/PG 3

wgk germany：

hazard class code：

36/37/38

safety instructions：

26-36-37/39-36/37

Marks：

Xi,F

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H226-H315-H319-H335

GHS Classification：

|Warning|H226 (82.35%): Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501|Aggregated GHS information provided by 51 companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

3-Ethynylaniline Use and Manufacturing

Uses

Reagent in the preparation of a labelled metabolite of Erlotinib (E625000).Used in the synthesis of high-grade resins in aviation, aerospace, military and other fields and important intermediates in the synthesis of new anticancer drugs

Manufacturing Info：

Benzenamine, 3-ethynyl-: ACTIVE

Computed Properties

Molecular Weight:117.15
XLogP3:1.3
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:1
Exact Mass:117.057849228
Monoisotopic Mass:117.057849228
Topological Polar Surface Area:26
Heavy Atom Count:9
Complexity:131
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Ethanol

Activated charcoal

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