4-amino-2,5-difluorobenzoic acid

• ChemBase ID: 293806
• Molecular Formular: C7H5F2NO2
• Molecular Mass: 173.1169064
• Monoisotopic Mass: 173.02883485
• SMILES: O=C(O)c1cc(F)c(N)cc1F
• Canonical SMILES: Fc1cc(C(=O)O)c(cc1N)F
• InChI: InChI=1S/C7H5F2NO2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,10H2,(H,11,12)
• InChIKey: YOXMTBAQSNCVJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2,5-difluorobenzoic acid
• IUPAC Traditional name: 4-amino-2,5-difluorobenzoic acid
• Synonyms: 4-Amino-2,5-difluorobenzoic acid

Database IDs

• CAS Number: 773108-64-8
• PubChem SID: 180679337
• PubChem CID: 20151477

CALCULATED PROPERTIES

• Acid pKa: 3.6737852
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7376914
• LogD (pH = 7.4): -2.2288823
• Log P: 1.0873066
• Molar Refractivity: 38.4474 cm^3
• Polarizability: 13.447243 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%