4-phenylaniline hydrochloride

• ChemBase ID: 254904
• Molecular Formular: C12H12ClN
• Molecular Mass: 205.68338
• Monoisotopic Mass: 205.06582707
• SMILES: c1(c2ccccc2)ccc(N)cc1.Cl
• Canonical SMILES: Nc1ccc(cc1)c1ccccc1.Cl
• InChI: InChI=1S/C12H11N.ClH/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h1-9H,13H2;1H
• InChIKey: GUHXYHYUBFCYGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylaniline hydrochloride
• IUPAC Traditional name: 4-aminobiphenyl hydrochloride
• Synonyms: 1,1'-biphenyl-4-amine hydrochloride

Database IDs

• CAS Number: 2113-61-3
• MDL Number: MFCD00058282
• PubChem SID: 164310814
• PubChem CID: 5284341

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7663274
• LogD (pH = 7.4): 2.7912183
• Log P: 2.7915452
• Molar Refractivity: 55.8946 cm^3
• Polarizability: 22.596966 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274 - 276°C
• Hydrophobicity(logP): 2.803

Product Information

• Purity: 95%