1-N-(4-methylphenyl)benzene-1,2-diamine hydrochloride

• ChemBase ID: 229869
• Molecular Formular: C13H15ClN2
• Molecular Mass: 234.7246
• Monoisotopic Mass: 234.09237617
• SMILES: N(c1c(N)cccc1)c1ccc(cc1)C.Cl
• Canonical SMILES: Cc1ccc(cc1)Nc1ccccc1N.Cl
• InChI: InChI=1S/C13H14N2.ClH/c1-10-6-8-11(9-7-10)15-13-5-3-2-4-12(13)14;/h2-9,15H,14H2,1H3;1H
• InChIKey: UWBOTFWDHYEUKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(4-methylphenyl)benzene-1,2-diamine hydrochloride
• IUPAC Traditional name: 1-N-(4-methylphenyl)benzene-1,2-diamine hydrochloride
• Synonyms: N-(2-aminophenyl)-N-(4-methylphenyl)amine hydrochloride

Database IDs

• CAS Number: 91806-09-6
• MDL Number: MFCD03476776
• PubChem SID: 164285779
• PubChem CID: 14020596

CALCULATED PROPERTIES

• Acid pKa: 19.97738
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0918734
• LogD (pH = 7.4): 3.0975935
• Log P: 3.097667
• Molar Refractivity: 64.2858 cm^3
• Polarizability: 24.011038 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 2.892

Product Information

• Purity: 95%
• Salt Data: HCl