1-N-phenylbenzene-1,3-diamine hydrochloride

• ChemBase ID: 232672
• Molecular Formular: C12H13ClN2
• Molecular Mass: 220.69802
• Monoisotopic Mass: 220.07672611
• SMILES: N(c1cc(N)ccc1)c1ccccc1.Cl
• Canonical SMILES: Nc1cccc(c1)Nc1ccccc1.Cl
• InChI: InChI=1S/C12H12N2.ClH/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11;/h1-9,14H,13H2;1H
• InChIKey: ZVAATBITZAHAKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-phenylbenzene-1,3-diamine hydrochloride
• IUPAC Traditional name: 1-N-phenylbenzene-1,3-diamine hydrochloride
• Synonyms: N-(3-aminophenyl)-N-phenylamine hydrochloride

Database IDs

• CAS Number: 5840-03-9
• MDL Number: MFCD07285456
• PubChem SID: 164288582
• PubChem CID: 16243060

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4938161
• LogD (pH = 7.4): 2.5829802
• Log P: 2.5842457
• Molar Refractivity: 59.2446 cm^3
• Polarizability: 22.245869 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.393

Product Information

• Purity: 95%
• Salt Data: HCl