6-chloro-2,3-difluorobenzoic acid

• ChemBase ID: 810607
• Molecular Formular: C7H3ClF2O2
• Molecular Mass: 192.5473264
• Monoisotopic Mass: 191.97896346
• SMILES: c1(C(=O)O)c(c(ccc1Cl)F)F
• Canonical SMILES: OC(=O)c1c(Cl)ccc(c1F)F
• InChI: InChI=1S/C7H3ClF2O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12)
• InChIKey: MJWXJSUYTVBLJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2,3-difluorobenzoic acid
• IUPAC Traditional name: 6-chloro-2,3-difluorobenzoic acid
• Synonyms: 2,3-DIFLUORO-6-CHLOROBENZOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 1.968594
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.70925623
• LogD (pH = 7.4): -1.0037826
• Log P: 2.5202773
• Molar Refractivity: 38.5518 cm^3
• Polarizability: 14.286067 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%