3-(aminomethyl)benzonitrile hydrochloride

• ChemBase ID: 273928
• Molecular Formular: C8H9ClN2
• Molecular Mass: 168.62346
• Monoisotopic Mass: 168.04542598
• SMILES: N#Cc1cc(CN)ccc1.Cl
• Canonical SMILES: NCc1cccc(c1)C#N.Cl
• InChI: InChI=1S/C8H8N2.ClH/c9-5-7-2-1-3-8(4-7)6-10;/h1-4H,5,9H2;1H
• InChIKey: BQWSRNKFRAPUAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)benzonitrile hydrochloride
• IUPAC Traditional name: 3-(aminomethyl)benzonitrile hydrochloride
• Synonyms: 3-(aminomethyl)benzonitrile hydrochloride

Database IDs

• MDL Number: MFCD06797955
• PubChem SID: 164329838
• PubChem CID: 23509298

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0132327
• LogD (pH = 7.4): -0.9435569
• Log P: 0.95511043
• Molar Refractivity: 40.253 cm^3
• Polarizability: 15.538709 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 0.527

Product Information

• Purity: 95%