2-(3-aminophenyl)acetonitrile hydrochloride

• ChemBase ID: 292301
• Molecular Formular: C8H9ClN2
• Molecular Mass: 168.62346
• Monoisotopic Mass: 168.04542598
• SMILES: Cl.Nc1cccc(CC#N)c1
• Canonical SMILES: N#CCc1cccc(c1)N.Cl
• InChI: InChI=1S/C8H8N2.ClH/c9-5-4-7-2-1-3-8(10)6-7;/h1-3,6H,4,10H2;1H
• InChIKey: ZLSZBBXIIWPIBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminophenyl)acetonitrile hydrochloride
• IUPAC Traditional name: 2-(3-aminophenyl)acetonitrile hydrochloride
• Synonyms: 2-(3-Aminophenyl)acetonitrile hydrochloride

Database IDs

• CAS Number: 1129282-03-6
• PubChem SID: 180677832
• PubChem CID: 70700929

CALCULATED PROPERTIES

• Acid pKa: 14.892126
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8228402
• LogD (pH = 7.4): 0.8397964
• Log P: 0.840017
• Molar Refractivity: 41.0453 cm^3
• Polarizability: 14.992428 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%