5-chloro-2,4-difluorobenzoic acid

• ChemBase ID: 67289
• Molecular Formular: C7H3ClF2O2
• Molecular Mass: 192.5473264
• Monoisotopic Mass: 191.97896346
• SMILES: C(=O)(c1c(cc(c(c1)Cl)F)F)O
• Canonical SMILES: OC(=O)c1cc(Cl)c(cc1F)F
• InChI: InChI=1S/C7H3ClF2O2/c8-4-1-3(7(11)12)5(9)2-6(4)10/h1-2H,(H,11,12)
• InChIKey: VXBQLSVFGIFOPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,4-difluorobenzoic acid
• IUPAC Traditional name: 5-chloro-2,4-difluorobenzoic acid
• Synonyms: 5-Chloro-2,4-difluorobenzoic acid

Database IDs

• CAS Number: 130025-33-1
• MDL Number: MFCD06658163
• PubChem SID: 162033025
• PubChem CID: 14876417

CALCULATED PROPERTIES

• Acid pKa: 3.2863727
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.32449785
• LogD (pH = 7.4): -0.9086742
• Log P: 2.5202773
• Molar Refractivity: 38.5518 cm^3
• Polarizability: 14.291719 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%