4-chloro-2-(4-fluorobenzamido)benzoic acid

• ChemBase ID: 228292
• Molecular Formular: C14H9ClFNO3
• Molecular Mass: 293.6775632
• Monoisotopic Mass: 293.02549905
• SMILES: c1(c(NC(=O)c2ccc(cc2)F)cc(cc1)Cl)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)C(=O)Nc1cc(Cl)ccc1C(=O)O
• InChI: InChI=1S/C14H9ClFNO3/c15-9-3-6-11(14(19)20)12(7-9)17-13(18)8-1-4-10(16)5-2-8/h1-7H,(H,17,18)(H,19,20)
• InChIKey: XFLOEAQPWSUPAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(4-fluorobenzamido)benzoic acid
• IUPAC Traditional name: 4-chloro-2-(4-fluorobenzamido)benzoic acid
• Synonyms: 4-Chloro-2-(4-fluoro-benzoylamino)-benzoic acid

Database IDs

• MDL Number: MFCD02032354
• PubChem SID: 164284202
• PubChem CID: 2342168

CALCULATED PROPERTIES

• Acid pKa: 3.5492172
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1751502
• LogD (pH = 7.4): 0.75932276
• Log P: 4.11946
• Molar Refractivity: 73.8689 cm^3
• Polarizability: 26.921055 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): 4.318

Product Information

• Purity: 95%