2,6-dichloro-4-fluorobenzoic acid

• ChemBase ID: 292352
• Molecular Formular: C7H3Cl2FO2
• Molecular Mass: 209.0019232
• Monoisotopic Mass: 207.94941292
• SMILES: OC(=O)c1c(Cl)cc(F)cc1Cl
• Canonical SMILES: OC(=O)c1c(Cl)cc(cc1Cl)F
• InChI: InChI=1S/C7H3Cl2FO2/c8-4-1-3(10)2-5(9)6(4)7(11)12/h1-2H,(H,11,12)
• InChIKey: NLVLBEXWAAXPCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-fluorobenzoic acid
• IUPAC Traditional name: 2,6-dichloro-4-fluorobenzoic acid
• Synonyms: 2,6-Dichloro-4-fluorobenzoic acid

Database IDs

• CAS Number: 232275-55-7
• PubChem SID: 180677883
• PubChem CID: 22571731

CALCULATED PROPERTIES

• Acid pKa: 2.2299583
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.09824808
• LogD (pH = 7.4): -0.5380265
• Log P: 2.98162
• Molar Refractivity: 43.1402 cm^3
• Polarizability: 16.419958 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%