3-amino-2,6-difluorobenzoic acid

• ChemBase ID: 67853
• Molecular Formular: C7H5F2NO2
• Molecular Mass: 173.1169064
• Monoisotopic Mass: 173.02883485
• SMILES: C(=O)(c1c(c(ccc1F)N)F)O
• Canonical SMILES: OC(=O)c1c(F)ccc(c1F)N
• InChI: InChI=1S/C7H5F2NO2/c8-3-1-2-4(10)6(9)5(3)7(11)12/h1-2H,10H2,(H,11,12)
• InChIKey: ORSUTLAFOCNIDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2,6-difluorobenzoic acid
• IUPAC Traditional name: 3-amino-2,6-difluorobenzoic acid
• Synonyms: 3-Amino-2,6-difluorobenzoic acid

Database IDs

• CAS Number: 83141-11-1
• MDL Number: MFCD07368833
• PubChem SID: 162033588
• PubChem CID: 18405352

CALCULATED PROPERTIES

• Acid pKa: 3.3144307
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1756139
• LogD (pH = 7.4): -2.3553052
• Log P: 1.0873066
• Molar Refractivity: 38.4474 cm^3
• Polarizability: 13.448636 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%