3-Ethynylaniline hydrochloride

C₈H₈ClNCAS 207226-02-6153.61 g/mol

Open in Covalent MOL file

Alkyne Primary amine

Properties

Molecular formula: C₈H₈ClN
Molar mass: 153.61 g/mol
Exact mass: 153.0345 Da
logP: 1.67Crippen estimate
Polar surface area: 26.0 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 0

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

207226-02-6

SMILES

C#CC1=CC(=CC=C1)N.Cl

InChIKey

CUNYDQJCQAWKLK-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

3-Ethynylbenzenamine hydrochloride

Work with 3-Ethynylaniline hydrochloride

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-Ethynylaniline54060-30-9Free base

Similar compounds

1,3-Diethynylbenzene1785-61-158 % similar m-Phenylenediamine hydrochloride541-69-558 % similar 3-Aminobenzonitrile2237-30-152 % similar 3-Chloroaniline hydrochloride141-85-548 % similar 1-Ethynyl-3-fluorobenzene2561-17-348 % similar 3-Chlorophenylacetylene766-83-648 % similar 4-Ethynylaniline14235-81-548 % similar N,N-Dimethyl-m-phenylenediamine dihydrochloride3575-32-447 % similar

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

Same formula

5-Chloroindoline25658-80-4 4-Chloroindoline41910-64-9

Elsewhere

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