1-chloro-4-(chloromethyl)-2-fluorobenzene

• ChemBase ID: 94353
• Molecular Formular: C7H5Cl2F
• Molecular Mass: 179.0190032
• Monoisotopic Mass: 177.97523374
• SMILES: ClCc1cc(c(cc1)Cl)F
• Canonical SMILES: ClCc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C7H5Cl2F/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,4H2
• InChIKey: ILWFNKLXPUKLEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(chloromethyl)-2-fluorobenzene
• IUPAC Traditional name: 1-chloro-4-(chloromethyl)-2-fluorobenzene
• Synonyms: 3-Fluoro-4-chlorobenzyl chloride; 3-(Chloromethyl)-2-fluorochlorobenzene; 4-Chloro-3-fluorobenzyl chloride

Database IDs

• CAS Number: 160658-68-4
• MDL Number: MFCD05864316
• PubChem SID: 162081007
• PubChem CID: 2757543

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3072345
• LogD (pH = 7.4): 3.3072345
• Log P: 3.3072345
• Molar Refractivity: 40.9461 cm^3
• Polarizability: 15.645613 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive