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

• ChemBase ID: 292419
• Molecular Formular: C8H5Cl2F3
• Molecular Mass: 229.0265096
• Monoisotopic Mass: 227.97204018
• SMILES: FC(F)(F)c1cc(Cl)cc(CCl)c1
• Canonical SMILES: ClCc1cc(Cl)cc(c1)C(F)(F)F
• InChI: InChI=1S/C8H5Cl2F3/c9-4-5-1-6(8(11,12)13)3-7(10)2-5/h1-3H,4H2
• InChIKey: FOQBFQXSUXETKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-(chloromethyl)-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-3-(chloromethyl)-5-(trifluoromethyl)benzene
• Synonyms: 1-Chloro-3-(chloromethyl)-5-(trifluoromethyl)benzene

Database IDs

• CAS Number: 1228898-69-8
• PubChem SID: 180677950
• PubChem CID: 70701059

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0423813
• LogD (pH = 7.4): 4.0423813
• Log P: 4.0423813
• Molar Refractivity: 46.7034 cm^3
• Polarizability: 17.220114 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%