1,3-bis(chloromethyl)-2,4,6-trifluoro-5-(trifluoromethyl)benzene

• ChemBase ID: 97531
• Molecular Formular: C9H4Cl2F6
• Molecular Mass: 297.0244792
• Monoisotopic Mass: 295.95942481
• SMILES: FC(c1c(c(c(c(c1F)CCl)F)CCl)F)(F)F
• Canonical SMILES: ClCc1c(F)c(CCl)c(c(c1F)C(F)(F)F)F
• InChI: InChI=1S/C9H4Cl2F6/c10-1-3-6(12)4(2-11)8(14)5(7(3)13)9(15,16)17/h1-2H2
• InChIKey: WBEUUUFAEGUGOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(chloromethyl)-2,4,6-trifluoro-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,3-bis(chloromethyl)-2,4,6-trifluoro-5-(trifluoromethyl)benzene
• Synonyms: 3,5-Bis(chloromethyl)-2,4,6-trifluorobenzotrifluoride

Database IDs

• MDL Number: MFCD04039265
• PubChem SID: 162084138
• PubChem CID: 2782458

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 4.4536843
• LogD (pH = 7.4): 4.4536843
• Log P: 4.4536843
• Molar Refractivity: 52.4147 cm^3
• Polarizability: 18.798258 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 0

PROPERTIES

Safety Information

• Storage Warning: Irritant