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

• ChemBase ID: 94107
• Molecular Formular: C7H5Cl2F
• Molecular Mass: 179.0190032
• Monoisotopic Mass: 177.97523374
• SMILES: ClCc1c(cc(cc1)Cl)F
• Canonical SMILES: ClCc1ccc(cc1F)Cl
• InChI: InChI=1S/C7H5Cl2F/c8-4-5-1-2-6(9)3-7(5)10/h1-3H,4H2
• InChIKey: CMGAVHMLDNAXBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 71916-82-0
• MDL Number: MFCD03412453
• PubChem SID: 162080762
• PubChem CID: 14877933

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: 15.623738 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Lachrymatory