2-(4-aminophenyl)-2-phenylacetonitrile hydrochloride

• ChemBase ID: 257276
• Molecular Formular: C14H13ClN2
• Molecular Mass: 244.71942
• Monoisotopic Mass: 244.07672611
• SMILES: N#CC(c1ccc(N)cc1)c1ccccc1.Cl
• Canonical SMILES: N#CC(c1ccccc1)c1ccc(cc1)N.Cl
• InChI: InChI=1S/C14H12N2.ClH/c15-10-14(11-4-2-1-3-5-11)12-6-8-13(16)9-7-12;/h1-9,14H,16H2;1H
• InChIKey: UMGPKQJLGUSAQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenyl)-2-phenylacetonitrile hydrochloride
• IUPAC Traditional name: 2-(4-aminophenyl)-2-phenylacetonitrile hydrochloride
• Synonyms: (4-aminophenyl)(phenyl)acetonitrile hydrochloride

Database IDs

• CAS Number: 69833-17-6
• MDL Number: MFCD00065214
• PubChem SID: 164313186
• PubChem CID: 116770

CALCULATED PROPERTIES

• Acid pKa: 14.040527
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.495233
• LogD (pH = 7.4): 2.5165286
• Log P: 2.5168073
• Molar Refractivity: 65.7148 cm^3
• Polarizability: 24.615524 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 1.685

Product Information

• Purity: 95%