2-amino-3,4-difluorobenzoic acid

• ChemBase ID: 804941
• Molecular Formular: C7H5F2NO2
• Molecular Mass: 173.1169064
• Monoisotopic Mass: 173.02883485
• SMILES: c1(C(=O)O)c(c(c(cc1)F)F)N
• Canonical SMILES: OC(=O)c1ccc(c(c1N)F)F
• InChI: InChI=1S/C7H5F2NO2/c8-4-2-1-3(7(11)12)6(10)5(4)9/h1-2H,10H2,(H,11,12)
• InChIKey: PRCKBMHGMGFYHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,4-difluorobenzoic acid
• IUPAC Traditional name: 2-amino-3,4-difluorobenzoic acid
• Synonyms: 2-AMINO-3,4-DIFLUOROBENZOIC ACID

Database IDs

• CAS Number: 158580-94-0

CALCULATED PROPERTIES

• Acid pKa: 4.449895
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.65154856
• LogD (pH = 7.4): -1.1117404
• Log P: 1.7373066
• Molar Refractivity: 38.4474 cm^3
• Polarizability: 13.445001 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%