4-amino-2,6-difluorobenzoic acid

• ChemBase ID: 283371
• Molecular Formular: C7H5F2NO2
• Molecular Mass: 173.1169064
• Monoisotopic Mass: 173.02883485
• SMILES: c1(c(cc(cc1F)N)F)C(=O)O
• Canonical SMILES: OC(=O)c1c(F)cc(cc1F)N
• InChI: InChI=1S/C7H5F2NO2/c8-4-1-3(10)2-5(9)6(4)7(11)12/h1-2H,10H2,(H,11,12)
• InChIKey: RZYUIHNYUYKPOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2,6-difluorobenzoic acid
• IUPAC Traditional name: 4-amino-2,6-difluorobenzoic acid
• Synonyms: 4-amino-2,6-difluorobenzoic acid

Database IDs

• MDL Number: MFCD03407441
• PubChem SID: 180668902
• PubChem CID: 10975964

CALCULATED PROPERTIES

• Polarizability: 13.446954 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.2902257
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.123172
• LogD (pH = 7.4): -2.344783
• Log P: 1.0873066
• Molar Refractivity: 38.4474 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.716

Product Information

• Purity: 95%