2,4-dichloro-6-fluorobenzoic acid

• ChemBase ID: 180213
• Molecular Formular: C7H3Cl2FO2
• Molecular Mass: 209.0019232
• Monoisotopic Mass: 207.94941292
• SMILES: c1(c(cc(cc1Cl)Cl)F)C(=O)O
• Canonical SMILES: Clc1cc(F)c(c(c1)Cl)C(=O)O
• InChI: InChI=1S/C7H3Cl2FO2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H,11,12)
• InChIKey: RGGDLWPZNITCMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 904285-09-2
• PubChem SID: 164236123
• PubChem CID: 50998141

CALCULATED PROPERTIES

• Acid pKa: 2.3051164
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.048348613
• LogD (pH = 7.4): -0.5361957
• Log P: 2.98162
• Molar Refractivity: 43.1402 cm^3
• Polarizability: 16.407274 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true