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

• ChemBase ID: 93520
• Molecular Formular: C13H10FNO2
• Molecular Mass: 231.2224032
• Monoisotopic Mass: 231.06955679
• SMILES: N(c1c(cccc1)F)c1c(cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1Nc1ccccc1F
• InChI: InChI=1S/C13H10FNO2/c14-10-6-2-4-8-12(10)15-11-7-3-1-5-9(11)13(16)17/h1-8,15H,(H,16,17)
• InChIKey: NKJTXYMGRFCARD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00662257
• PubChem SID: 162080205
• PubChem CID: 120157

CALCULATED PROPERTIES

• Acid pKa: 3.79905
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8103433
• LogD (pH = 7.4): 1.2506379
• Log P: 4.5134563
• Molar Refractivity: 62.0168 cm^3
• Polarizability: 23.063553 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful