3-ethynylaniline hydrochloride

• ChemBase ID: 293109
• Molecular Formular: C8H8ClN
• Molecular Mass: 153.60882
• Monoisotopic Mass: 153.03452694
• SMILES: Nc1cccc(C#C)c1.Cl
• Canonical SMILES: C#Cc1cccc(c1)N.Cl
• InChI: InChI=1S/C8H7N.ClH/c1-2-7-4-3-5-8(9)6-7;/h1,3-6H,9H2;1H
• InChIKey: CUNYDQJCQAWKLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethynylaniline hydrochloride
• IUPAC Traditional name: 3-ethynylaniline hydrochloride
• Synonyms: 3-Ethynylaniline hydrochloride; 3-aminophenylacetylene HCL

Database IDs

• CAS Number: 207726-02-6; 207226-02-6
• MDL Number: MFCD12913913
• PubChem SID: 180678640
• PubChem CID: 18925023

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2788833
• LogD (pH = 7.4): 1.2949464
• Log P: 1.2951552
• Molar Refractivity: 35.9307 cm^3
• Polarizability: 14.0712805 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%