4-chloro-2,3-difluorobenzoic acid

• ChemBase ID: 294470
• Molecular Formular: C7H3ClF2O2
• Molecular Mass: 192.5473264
• Monoisotopic Mass: 191.97896346
• SMILES: O=C(O)c1ccc(Cl)c(F)c1F
• Canonical SMILES: OC(=O)c1ccc(c(c1F)F)Cl
• InChI: InChI=1S/C7H3ClF2O2/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2H,(H,11,12)
• InChIKey: QVBXFZBWNWTMNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,3-difluorobenzoic acid
• IUPAC Traditional name: 4-chloro-2,3-difluorobenzoic acid
• Synonyms: 4-Chloro-2,3-difluorobenzoic acid

Database IDs

• CAS Number: 150444-94-3
• MDL Number: MFCD07368122
• PubChem SID: 180680001
• PubChem CID: 14949362

CALCULATED PROPERTIES

• Acid pKa: 3.0517137
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.10505518
• LogD (pH = 7.4): -0.9478447
• Log P: 2.5202773
• Molar Refractivity: 38.5518 cm^3
• Polarizability: 14.298479 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%