2-amino-3,6-difluorobenzoic acid

• ChemBase ID: 813495
• Molecular Formular: C7H5F2NO2
• Molecular Mass: 173.1169064
• Monoisotopic Mass: 173.02883485
• SMILES: c1(C(=O)O)c(c(ccc1F)F)N
• Canonical SMILES: Fc1ccc(c(c1N)C(=O)O)F
• InChI: InChI=1S/C7H5F2NO2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,10H2,(H,11,12)
• InChIKey: SQDLZADADYUWLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,6-difluorobenzoic acid
• IUPAC Traditional name: 2-amino-3,6-difluorobenzoic acid
• Synonyms: 2-AMINO-3,6-DIFLUOROBENZOIC ACID

Database IDs

• CAS Number: 825654-54-4

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.6260192
• Log P: 1.7373066
• Molar Refractivity: 38.4474 cm^3
• Polarizability: 13.449043 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.5391319
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.21674567

PROPERTIES

Product Information

• Purity: 98%