4-(chloromethyl)-1-fluoro-2-(trifluoromethyl)benzene

• ChemBase ID: 94451
• Molecular Formular: C8H5ClF4
• Molecular Mass: 212.5719128
• Monoisotopic Mass: 212.00159072
• SMILES: ClCc1cc(c(cc1)F)C(F)(F)F
• Canonical SMILES: ClCc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C8H5ClF4/c9-4-5-1-2-7(10)6(3-5)8(11,12)13/h1-3H,4H2
• InChIKey: LSKZGATXKOIZNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-1-fluoro-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 4-(chloromethyl)-1-fluoro-2-(trifluoromethyl)benzene
• Synonyms: 3-Trifluoromethyl-4-fluorobenzyl chloride

Database IDs

• CAS Number: 67515-62-2
• MDL Number: MFCD05864291
• PubChem SID: 162081105
• PubChem CID: 2759168

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: 15.13394 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true