4-amino-2,3-difluorobenzoic acid

• ChemBase ID: 100556
• Molecular Formular: C7H5F2NO2
• Molecular Mass: 173.1169064
• Monoisotopic Mass: 173.02883485
• SMILES: Nc1c(c(c(cc1)C(=O)O)F)F
• Canonical SMILES: OC(=O)c1ccc(c(c1F)F)N
• InChI: InChI=1S/C7H5F2NO2/c8-5-3(7(11)12)1-2-4(10)6(5)9/h1-2H,10H2,(H,11,12)
• InChIKey: NGORASPPURCGPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2,3-difluorobenzoic acid
• IUPAC Traditional name: 4-amino-2,3-difluorobenzoic acid
• Synonyms: 4-Amino-2,3-difluorobenzoic acid

Database IDs

• CAS Number: 194804-85-8
• MDL Number: MFCD04114097
• PubChem SID: 162086321
• PubChem CID: 2762775

CALCULATED PROPERTIES

• Acid pKa: 3.7036948
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.70922613
• LogD (pH = 7.4): -2.2172086
• Log P: 1.0873066
• Molar Refractivity: 38.4474 cm^3
• Polarizability: 13.444945 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%