2-amino-3,5-difluorobenzoic acid

• ChemBase ID: 68546
• Molecular Formular: C7H5F2NO2
• Molecular Mass: 173.1169064
• Monoisotopic Mass: 173.02883485
• SMILES: C(=O)(c1c(c(cc(c1)F)F)N)O
• Canonical SMILES: Fc1cc(F)c(c(c1)C(=O)O)N
• InChI: InChI=1S/C7H5F2NO2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,10H2,(H,11,12)
• InChIKey: NORJRQVQTYNLAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,5-difluorobenzoic acid
• IUPAC Traditional name: 2-amino-3,5-difluorobenzoic acid
• Synonyms: 2-Amino-3,5-difluorobenzoic acid

Database IDs

• CAS Number: 126674-78-0
• MDL Number: MFCD01569541
• PubChem SID: 162034277
• PubChem CID: 14651973

CALCULATED PROPERTIES

• Acid pKa: 3.9587138
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.18008837
• LogD (pH = 7.4): -1.4494281
• Log P: 1.7373066
• Molar Refractivity: 38.4474 cm^3
• Polarizability: 13.447407 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.586

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%