1,5-dichloro-2,4-bis(trifluoromethyl)benzene

• ChemBase ID: 94732
• Molecular Formular: C8H2Cl2F6
• Molecular Mass: 282.9978992
• Monoisotopic Mass: 281.94377474
• SMILES: Clc1c(cc(c(c1)Cl)C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(c1cc(c(cc1Cl)Cl)C(F)(F)F)(F)F
• InChI: InChI=1S/C8H2Cl2F6/c9-5-2-6(10)4(8(14,15)16)1-3(5)7(11,12)13/h1-2H
• InChIKey: VDPBUWOOMWSNNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dichloro-2,4-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 1,5-dichloro-2,4-bis(trifluoromethyl)benzene
• Synonyms: 2,4-Bis(trifluoromethyl)-1,5-dichlorobenzene 98%

Database IDs

• CAS Number: 116412-77-2
• MDL Number: MFCD04972854
• PubChem SID: 162081386
• PubChem CID: 44717334

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: 17.255676 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant