3-(4-aminophenyl)benzoic acid hydrochloride

• ChemBase ID: 91550
• Molecular Formular: C13H12ClNO2
• Molecular Mass: 249.69288
• Monoisotopic Mass: 249.05565631
• SMILES: OC(=O)c1cccc(c1)c1ccc(cc1)N.Cl
• Canonical SMILES: Nc1ccc(cc1)c1cccc(c1)C(=O)O.Cl
• InChI: InChI=1S/C13H11NO2.ClH/c14-12-6-4-9(5-7-12)10-2-1-3-11(8-10)13(15)16;/h1-8H,14H2,(H,15,16);1H
• InChIKey: IDSTZXQULFFYBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-aminophenyl)benzoic acid hydrochloride
• IUPAC Traditional name: 3-(4-aminophenyl)benzoic acid hydrochloride
• Synonyms: 4'-Amino-[1,1'-biphenyl]-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD08456988
• PubChem SID: 162078249
• PubChem CID: 44119713

CALCULATED PROPERTIES

• Acid pKa: 4.2727118
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.94027025
• LogD (pH = 7.4): -0.702869
• Log P: 1.890474
• Molar Refractivity: 63.1508 cm^3
• Polarizability: 24.754168 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant