1-(chloromethyl)-2,4,6-trifluoro-3,5-dimethylbenzene

• ChemBase ID: 93625
• Molecular Formular: C9H8ClF3
• Molecular Mass: 208.6080296
• Monoisotopic Mass: 208.0266626
• SMILES: Fc1c(c(c(c(c1CCl)F)C)F)C
• Canonical SMILES: ClCc1c(F)c(C)c(c(c1F)C)F
• InChI: InChI=1S/C9H8ClF3/c1-4-7(11)5(2)9(13)6(3-10)8(4)12/h3H2,1-2H3
• InChIKey: VPXWPWYSDWFALC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-2,4,6-trifluoro-3,5-dimethylbenzene
• IUPAC Traditional name: 1-(chloromethyl)-2,4,6-trifluoro-3,5-dimethylbenzene
• Synonyms: 2,4,6-Trifluoro-3,5-dimethylbenzyl chloride

Database IDs

• MDL Number: MFCD04039202
• PubChem SID: 162080310
• PubChem CID: 2782634

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0154366
• LogD (pH = 7.4): 4.0154366
• Log P: 4.0154366
• Molar Refractivity: 46.6565 cm^3
• Polarizability: 16.799171 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant