5-amino-2,3-difluorobenzoic acid

• ChemBase ID: 812307
• Molecular Formular: C7H5F2NO2
• Molecular Mass: 173.1169064
• Monoisotopic Mass: 173.02883485
• SMILES: c1(C(=O)O)c(c(cc(c1)N)F)F
• Canonical SMILES: Nc1cc(F)c(c(c1)C(=O)O)F
• InChI: InChI=1S/C7H5F2NO2/c8-5-2-3(10)1-4(6(5)9)7(11)12/h1-2H,10H2,(H,11,12)
• InChIKey: YQXQZKKJAITNKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2,3-difluorobenzoic acid
• IUPAC Traditional name: 5-amino-2,3-difluorobenzoic acid
• Synonyms: 5-AMINO-2,3-DIFLUOROBENZOIC ACID

Database IDs

• CAS Number: 874838-32-1

CALCULATED PROPERTIES

• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.7002149
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.73959595
• LogD (pH = 7.4): -2.2294817
• Log P: 0.9459583
• Molar Refractivity: 38.4474 cm^3
• Polarizability: 13.444537 Å^3

PROPERTIES

Product Information

• Purity: 98%