3-(phenylamino)benzoic acid

• ChemBase ID: 274607
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: C(=O)(c1cc(Nc2ccccc2)ccc1)O
• Canonical SMILES: OC(=O)c1cccc(c1)Nc1ccccc1
• InChI: InChI=1S/C13H11NO2/c15-13(16)10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9,14H,(H,15,16)
• InChIKey: RCHSJRJPIWLNPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenylamino)benzoic acid
• IUPAC Traditional name: 3-(phenylamino)benzoic acid
• Synonyms: 3-(phenylamino)benzoic acid

Database IDs

• MDL Number: MFCD19381866
• PubChem SID: 164330517
• PubChem CID: 12850341

CALCULATED PROPERTIES

• Acid pKa: 4.747953
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.24861
• LogD (pH = 7.4): 0.47177908
• Log P: 3.0707545
• Molar Refractivity: 61.8004 cm^3
• Polarizability: 23.381369 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 3.709

Product Information

• Purity: 95%