4-amino-3,5-difluorobenzoic acid

• ChemBase ID: 289207
• Molecular Formular: C7H5F2NO2
• Molecular Mass: 173.1169064
• Monoisotopic Mass: 173.02883485
• SMILES: Nc1c(F)cc(cc1F)C(=O)O
• Canonical SMILES: OC(=O)c1cc(F)c(c(c1)F)N
• InChI: InChI=1S/C7H5F2NO2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,10H2,(H,11,12)
• InChIKey: MJHZRTJMDQYAHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3,5-difluorobenzoic acid
• IUPAC Traditional name: 4-amino-3,5-difluorobenzoic acid
• Synonyms: 4-Amino-3,5-difluorobenzoic acid

Database IDs

• CAS Number: 500577-99-1
• MDL Number: MFCD03407440
• PubChem SID: 180674738
• PubChem CID: 282133

CALCULATED PROPERTIES

• Acid pKa: 4.118229
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3090586
• LogD (pH = 7.4): -2.000085
• Log P: 1.0873066
• Molar Refractivity: 38.4474 cm^3
• Polarizability: 13.446727 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%