6-chloro-2,3-difluoro-4-(trifluoromethyl)benzoic acid

• ChemBase ID: 97225
• Molecular Formular: C8H2ClF5O2
• Molecular Mass: 260.545296
• Monoisotopic Mass: 259.96634808
• SMILES: Fc1c(cc(c(c1F)C(=O)O)Cl)C(F)(F)F
• Canonical SMILES: OC(=O)c1c(Cl)cc(c(c1F)F)C(F)(F)F
• InChI: InChI=1S/C8H2ClF5O2/c9-3-1-2(8(12,13)14)5(10)6(11)4(3)7(15)16/h1H,(H,15,16)
• InChIKey: UMUGCLQBFVVUPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2,3-difluoro-4-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 6-chloro-2,3-difluoro-4-(trifluoromethyl)benzoic acid
• Synonyms: 4-Carboxy-5-chloro-2,3-difluorobenzotrifluoride; 6-Chloro-2,3-difluoro-4-(trifluoromethyl)benzoic acid 98%

Database IDs

• MDL Number: MFCD03701039
• PubChem SID: 162083836
• PubChem CID: 40423746

CALCULATED PROPERTIES

• Acid pKa: 1.9390646
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.15411985
• LogD (pH = 7.4): -0.1262876
• Log P: 3.3981256
• Molar Refractivity: 44.5255 cm^3
• Polarizability: 16.01666 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant