2-{[4-(difluoromethoxy)phenyl]amino}benzoic acid

• ChemBase ID: 249889
• Molecular Formular: C14H11F2NO3
• Molecular Mass: 279.2388464
• Monoisotopic Mass: 279.07069966
• SMILES: c1(c(Nc2ccc(OC(F)F)cc2)cccc1)C(=O)O
• Canonical SMILES: FC(Oc1ccc(cc1)Nc1ccccc1C(=O)O)F
• InChI: InChI=1S/C14H11F2NO3/c15-14(16)20-10-7-5-9(6-8-10)17-12-4-2-1-3-11(12)13(18)19/h1-8,14,17H,(H,18,19)
• InChIKey: VATLFRMTHALRQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(difluoromethoxy)phenyl]amino}benzoic acid
• IUPAC Traditional name: 2-{[4-(difluoromethoxy)phenyl]amino}benzoic acid
• Synonyms: 2-{[4-(difluoromethoxy)phenyl]amino}benzoic acid

Database IDs

• CAS Number: 51679-46-0
• MDL Number: MFCD01675136
• PubChem SID: 164305799
• PubChem CID: 2398458

CALCULATED PROPERTIES

• Acid pKa: 3.8927774
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5261085
• LogD (pH = 7.4): 1.921976
• Log P: 5.1398416
• Molar Refractivity: 68.2725 cm^3
• Polarizability: 25.434666 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 4.768

Product Information

• Purity: 95%