4-(2-aminoethyl)benzonitrile hydrochloride

• ChemBase ID: 68611
• Molecular Formular: C9H11ClN2
• Molecular Mass: 182.65004
• Monoisotopic Mass: 182.06107604
• SMILES: C(#N)c1ccc(cc1)CCN.Cl
• Canonical SMILES: NCCc1ccc(cc1)C#N.Cl
• InChI: InChI=1S/C9H10N2.ClH/c10-6-5-8-1-3-9(7-11)4-2-8;/h1-4H,5-6,10H2;1H
• InChIKey: LTYHPCKZVFOVCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminoethyl)benzonitrile hydrochloride
• IUPAC Traditional name: 4-(2-aminoethyl)benzonitrile hydrochloride
• Synonyms: 4-(2-Aminoethyl)benzonitrile hydrochloride

Database IDs

• CAS Number: 167762-80-3
• MDL Number: MFCD09878803
• PubChem SID: 162034341
• PubChem CID: 45789187

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7643284
• LogD (pH = 7.4): -1.0342493
• Log P: 1.2437717
• Molar Refractivity: 45.008 cm^3
• Polarizability: 17.307846 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%