2-amino-4,6-difluorobenzoic acid

• ChemBase ID: 97161
• Molecular Formular: C7H5F2NO2
• Molecular Mass: 173.1169064
• Monoisotopic Mass: 173.02883485
• SMILES: O=C(c1c(cc(cc1F)F)N)O
• Canonical SMILES: Fc1cc(N)c(c(c1)F)C(=O)O
• InChI: InChI=1S/C7H5F2NO2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,10H2,(H,11,12)
• InChIKey: TWSZCEBPTKBNBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,6-difluorobenzoic acid
• IUPAC Traditional name: 2-amino-4,6-difluorobenzoic acid
• Synonyms: 2-Carboxy-3,5-difluoroaniline; 4,6-Difluoroanthranilic acid; 2-Amino-4,6-difluorobenzoic acid

Database IDs

• CAS Number: 126674-77-9
• MDL Number: MFCD03618449
• PubChem SID: 162083774
• PubChem CID: 14651972

CALCULATED PROPERTIES

• Acid pKa: 4.111183
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.32535714
• LogD (pH = 7.4): -1.3602254
• Log P: 1.7373066
• Molar Refractivity: 38.4474 cm^3
• Polarizability: 13.446991 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Air Sensitive

Product Information

• Purity: 95+%; 98%