2-[(2,4-difluorophenyl)carbamoyl]benzoic acid

• ChemBase ID: 299699
• Molecular Formular: C14H9F2NO3
• Molecular Mass: 277.2229664
• Monoisotopic Mass: 277.05504959
• SMILES: c1ccc(c(c1)C(=O)Nc1ccc(cc1F)F)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)F)NC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C14H9F2NO3/c15-8-5-6-12(11(16)7-8)17-13(18)9-3-1-2-4-10(9)14(19)20/h1-7H,(H,17,18)(H,19,20)
• InChIKey: MKUBCZLQLAVFKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4-difluorophenyl)carbamoyl]benzoic acid
• IUPAC Traditional name: 2-[(2,4-difluorophenyl)carbamoyl]benzoic acid
• Synonyms: 2',4'-Difluorophthalanilic acid; 2-(2,4-Difluorophenylcarbamoyl)benzoic acid

Database IDs

• MDL Number: MFCD00033322
• PubChem SID: 180685230
• PubChem CID: 4150536

CALCULATED PROPERTIES

• Acid pKa: 2.9098058
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.46408656
• LogD (pH = 7.4): -0.4762562
• Log P: 3.0081174
• Molar Refractivity: 69.2805 cm^3
• Polarizability: 24.752932 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%