3-ethenylaniline hydrochloride

• ChemBase ID: 292974
• Molecular Formular: C8H10ClN
• Molecular Mass: 155.6247
• Monoisotopic Mass: 155.05017701
• SMILES: Nc1cccc(C=C)c1.Cl
• Canonical SMILES: C=Cc1cccc(c1)N.Cl
• InChI: InChI=1S/C8H9N.ClH/c1-2-7-4-3-5-8(9)6-7;/h2-6H,1,9H2;1H
• InChIKey: XHVKJUHGISDIOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethenylaniline hydrochloride
• IUPAC Traditional name: 3-ethenylaniline hydrochloride
• Synonyms: 3-Vinylaniline hydrochloride

Database IDs

• CAS Number: 73847-53-7
• PubChem SID: 180678505
• PubChem CID: 70700938

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8429788
• LogD (pH = 7.4): 1.8805214
• Log P: 1.881022
• Molar Refractivity: 40.4447 cm^3
• Polarizability: 15.038486 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%