methyl 2,6-dichloro-4-fluorobenzoate

• ChemBase ID: 292353
• Molecular Formular: C8H5Cl2FO2
• Molecular Mass: 223.0285032
• Monoisotopic Mass: 221.96506298
• SMILES: COC(=O)c1c(Cl)cc(F)cc1Cl
• Canonical SMILES: COC(=O)c1c(Cl)cc(cc1Cl)F
• InChI: InChI=1S/C8H5Cl2FO2/c1-13-8(12)7-5(9)2-4(11)3-6(7)10/h2-3H,1H3
• InChIKey: OZQKPZQUPFKGIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,6-dichloro-4-fluorobenzoate
• IUPAC Traditional name: methyl 2,6-dichloro-4-fluorobenzoate
• Synonyms: Methyl 2,6-dichloro-4-fluorobenzoate

Database IDs

• CAS Number: 232275-56-8
• PubChem SID: 180677884
• PubChem CID: 54177775

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3275142
• LogD (pH = 7.4): 3.3275142
• Log P: 3.3275142
• Molar Refractivity: 47.9093 cm^3
• Polarizability: 18.442167 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%