1,3,5-trichloro-2-(trifluoromethyl)benzene

• ChemBase ID: 66078
• Molecular Formular: C7H2Cl3F3
• Molecular Mass: 249.4449896
• Monoisotopic Mass: 247.91741776
• SMILES: C(c1c(cc(cc1Cl)Cl)Cl)(F)(F)F
• Canonical SMILES: FC(c1c(Cl)cc(cc1Cl)Cl)(F)F
• InChI: InChI=1S/C7H2Cl3F3/c8-3-1-4(9)6(5(10)2-3)7(11,12)13/h1-2H
• InChIKey: LNDDENGASVDXCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trichloro-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,3,5-trichloro-2-(trifluoromethyl)benzene
• Synonyms: 2,4,6-Trichlorobenzotrifluoride

Database IDs

• MDL Number: MFCD00128886
• PubChem SID: 162031817
• PubChem CID: 13751533

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.6632285
• LogD (pH = 7.4): 4.6632285
• Log P: 4.6632285
• Molar Refractivity: 46.4461 cm^3
• Polarizability: 17.53352 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%