3-Ethynylaniline

C₈H₇NCAS 54060-30-9117.15 g/mol

Open in Covalent MOL file

Alkyne Primary amine

Properties

Molecular formula: C₈H₇N
Molar mass: 117.15 g/mol
Exact mass: 117.0578 Da
Boiling point: 78–80 °C (at 0.2 Torr)
logP: 1.25Crippen estimate
Polar surface area: 26.0 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 0

Hazards

Warning

H226 Flammable liquid and vapor82.7% of notifiers
H315 Causes skin irritation98.1% of notifiers
H319 Causes serious eye irritation98.1% of notifiers
H335 May cause respiratory irritation86.5% of notifiers

Aggregated from 52 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

54060-30-9

SMILES

C#Cc1cccc(N)c1

InChIKey

NNKQLUVBPJEUOR-UHFFFAOYSA-N

InChI

InChI=1S/C8H7N/c1-2-7-4-3-5-8(9)6-7/h1,3-6H,9H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names

Benzenamine, 3-ethynyl-
3-Ethynylbenzenamine
(3-Aminophenyl)acetylene
m-Ethynylaniline
1-Amino-3-ethynylbenzene
(m-Aminophenyl)acetylene
(3-Ethynylphenyl)amine
3-Acetylenylaniline
3-Amino-1-ethynylbenzene

Work with 3-Ethynylaniline

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

3-Ethynylaniline hydrochloride207226-02-6Salt

Similar compounds

1,3-Diethynylbenzene1785-61-165 % similar 3-Aminobenzonitrile2237-30-157 % similar 1-Ethynyl-3-fluorobenzene2561-17-354 % similar 3-Chlorophenylacetylene766-83-654 % similar M-Phenylenediamine108-45-252 % similar 3-Hydroxyphenylacetylene10401-11-352 % similar 1-Bromo-3-ethynylbenzene766-81-452 % similar 3-Methylphenylacetylene766-82-552 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Methylbenzonitrile104-85-8 Indole120-72-9 Benzyl cyanide140-29-4 4-Ethynylaniline14235-81-5 2-Methylbenzonitrile529-19-1 3-Methylbenzonitrile620-22-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook