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

• ChemBase ID: 100727
• Molecular Formular: C7H5Cl2F
• Molecular Mass: 179.0190032
• Monoisotopic Mass: 177.97523374
• SMILES: ClCc1cc(c(cc1)F)Cl
• Canonical SMILES: ClCc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C7H5Cl2F/c8-4-5-1-2-7(10)6(9)3-5/h1-3H,4H2
• InChIKey: HGCXYDVBTPDXNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(chloromethyl)-1-fluorobenzene
• IUPAC Traditional name: 2-chloro-4-(chloromethyl)-1-fluorobenzene
• Synonyms: 2-Chloro-4-(chloromethyl)-1-fluorobenzene; 3-Chloro-4-fluorobenzyl chloride 98%; 3-Chloro-4-fluorobenzyl chloride

Database IDs

• CAS Number: 2994-69-6
• MDL Number: MFCD03701044
• PubChem SID: 162086921
• PubChem CID: 12832054

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: 15.646145 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive