2-[(3-fluorophenyl)amino]benzoic acid

• ChemBase ID: 93521
• Molecular Formular: C13H10FNO2
• Molecular Mass: 231.2224032
• Monoisotopic Mass: 231.06955679
• SMILES: Fc1cccc(c1)Nc1ccccc1C(=O)O
• Canonical SMILES: Fc1cccc(c1)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C13H10FNO2/c14-9-4-3-5-10(8-9)15-12-7-2-1-6-11(12)13(16)17/h1-8,15H,(H,16,17)
• InChIKey: HYZIDPAMLUKNIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-fluorophenyl)amino]benzoic acid
• IUPAC Traditional name: 2-[(3-fluorophenyl)amino]benzoic acid
• Synonyms: N-(3-Fluorophenyl)anthranilic acid 98%; N-(3-Fluorophenyl)anthranilic acid; 2-(3-Fluorophenylamino)benzoic acid; 2-(3-氟苯基氨)苯甲酸

Database IDs

• CAS Number: 54-59-1
• MDL Number: MFCD01675228
• PubChem SID: 162080206
• PubChem CID: 120158

CALCULATED PROPERTIES

• Acid pKa: 3.8700233
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8788548
• LogD (pH = 7.4): 1.2846361
• Log P: 4.5134563
• Molar Refractivity: 62.0168 cm^3
• Polarizability: 23.062813 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 158-163°C

Safety Information

• Storage Warning: Irritant
• RTECS: CB3060000
• TSCA Listed: 否

Product Information

• Purity: 98%