1,2-dichloro-3,4-bis(trifluoromethyl)benzene

• ChemBase ID: 97928
• Molecular Formular: C8H2Cl2F6
• Molecular Mass: 282.9978992
• Monoisotopic Mass: 281.94377474
• SMILES: FC(c1c(c(c(cc1)Cl)Cl)C(F)(F)F)(F)F
• Canonical SMILES: Clc1ccc(c(c1Cl)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H2Cl2F6/c9-4-2-1-3(7(11,12)13)5(6(4)10)8(14,15)16/h1-2H
• InChIKey: OKIHCZWUXQPHMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro-3,4-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 1,2-dichloro-3,4-bis(trifluoromethyl)benzene
• Synonyms: 3,4-Dichloro-alpha,alpha,alpha,alpha',alpha',alpha'-hexafluoro-o-xylene; 1,2-Bis(trifluoromethyl)-3,4-dichlorobenzene

Database IDs

• PubChem SID: 162105015
• PubChem CID: 54772251

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.937032
• LogD (pH = 7.4): 4.937032
• Log P: 4.937032
• Molar Refractivity: 47.615 cm^3
• Polarizability: 17.267874 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant