N-phenylaniline hydrochloride

• ChemBase ID: 287201
• Molecular Formular: C12H12ClN
• Molecular Mass: 205.68338
• Monoisotopic Mass: 205.06582707
• SMILES: Cl.c1(Nc2ccccc2)ccccc1
• Canonical SMILES: c1ccc(cc1)Nc1ccccc1.Cl
• InChI: InChI=1S/C12H11N.ClH/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;/h1-10,13H;1H
• InChIKey: JEFJSEIUEJBMSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenylaniline hydrochloride
• IUPAC Traditional name: diphenylamine hydrochloride
• Synonyms: Diphenylamine hydrochloride

Database IDs

• CAS Number: 537-67-7
• MDL Number: MFCD00042007
• PubChem SID: 180672732
• PubChem CID: 68311

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4131632
• LogD (pH = 7.4): 3.4131715
• Log P: 3.4131715
• Molar Refractivity: 54.5442 cm^3
• Polarizability: 21.139719 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%