2-[(4-fluorophenyl)amino]benzoic acid

• ChemBase ID: 11952
• Molecular Formular: C13H10FNO2
• Molecular Mass: 231.2224032
• Monoisotopic Mass: 231.06955679
• SMILES: C(=O)(c1c(Nc2ccc(cc2)F)cccc1)O
• Canonical SMILES: Fc1ccc(cc1)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C13H10FNO2/c14-9-5-7-10(8-6-9)15-12-4-2-1-3-11(12)13(16)17/h1-8,15H,(H,16,17)
• InChIKey: YQDLBCADRCGKQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-fluorophenyl)amino]benzoic acid
• IUPAC Traditional name: 2-[(4-fluorophenyl)amino]benzoic acid
• Synonyms: N-(4-Fluorophenyl)anthranilic acid; N-(4-Fluorophenyl)anthranilic acid 98%

Database IDs

• CAS Number: 54-60-4
• MDL Number: MFCD01675229
• PubChem SID: 160975259
• PubChem CID: 120159

CALCULATED PROPERTIES

• Acid pKa: 3.8893702
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8972876
• LogD (pH = 7.4): 1.294289
• Log P: 4.5134563
• Molar Refractivity: 62.0168 cm^3
• Polarizability: 23.062683 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-200°C

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%