2,4-dichloro-3-(dichloromethyl)-1,5-bis(trifluoromethyl)benzene

• ChemBase ID: 94224
• Molecular Formular: C9H2Cl4F6
• Molecular Mass: 365.9145992
• Monoisotopic Mass: 363.8814801
• SMILES: ClC(c1c(c(cc(c1Cl)C(F)(F)F)C(F)(F)F)Cl)Cl
• Canonical SMILES: ClC(c1c(Cl)c(cc(c1Cl)C(F)(F)F)C(F)(F)F)Cl
• InChI: InChI=1S/C9H2Cl4F6/c10-5-2(8(14,15)16)1-3(9(17,18)19)6(11)4(5)7(12)13/h1,7H
• InChIKey: IKJASDVXBXNWQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-3-(dichloromethyl)-1,5-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 2,4-dichloro-3-(dichloromethyl)-1,5-bis(trifluoromethyl)benzene
• Synonyms: 3,5-Bis(trifluoromethyl)-2,6-dichlorobenzal chloride

Database IDs

• MDL Number: MFCD03094129
• PubChem SID: 162080879
• PubChem CID: 2778157

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.1929746
• LogD (pH = 7.4): 6.1929746
• Log P: 6.1929746
• Molar Refractivity: 62.536 cm^3
• Polarizability: 22.96161 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant