1-(chloromethyl)-3-fluoro-5-(trifluoromethyl)benzene

• ChemBase ID: 179956
• Molecular Formular: C8H5ClF4
• Molecular Mass: 212.5719128
• Monoisotopic Mass: 212.00159072
• SMILES: C(c1cc(cc(c1)C(F)(F)F)F)Cl
• Canonical SMILES: ClCc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C8H5ClF4/c9-4-5-1-6(8(11,12)13)3-7(10)2-5/h1-3H,4H2
• InChIKey: UNZBMTCZGLEHHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-3-fluoro-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(chloromethyl)-3-fluoro-5-(trifluoromethyl)benzene
• Synonyms: 3-Fluoro-5-trifluoromethylbenzyl chloride

Database IDs

• CAS Number: 634151-25-0
• PubChem SID: 164235866
• PubChem CID: 44557936

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5810382
• LogD (pH = 7.4): 3.5810382
• Log P: 3.5810382
• Molar Refractivity: 42.115 cm^3
• Polarizability: 15.134261 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true