1-(chlorodifluoromethyl)-4-[dichloro(fluoro)methyl]benzene

• ChemBase ID: 93509
• Molecular Formular: C8H4Cl3F3
• Molecular Mass: 263.4715696
• Monoisotopic Mass: 261.93306783
• SMILES: ClC(c1ccc(cc1)C(Cl)(Cl)F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)C(Cl)(Cl)F)(Cl)F
• InChI: InChI=1S/C8H4Cl3F3/c9-7(10,12)5-1-3-6(4-2-5)8(11,13)14/h1-4H
• InChIKey: YNLAZLNVKVRNSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chlorodifluoromethyl)-4-[dichloro(fluoro)methyl]benzene
• IUPAC Traditional name: 1-(chlorodifluoromethyl)-4-[dichloro(fluoro)methyl]benzene
• Synonyms: 1-(Chlorodifluoromethyl)-4-(dichlorofluoromethyl)benzene 97%

Database IDs

• CAS Number: 13947-95-0
• MDL Number: MFCD07368668
• PubChem SID: 162080194
• PubChem CID: 614924

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3490024
• LogD (pH = 7.4): 4.3490024
• Log P: 4.3490024
• Molar Refractivity: 52.5098 cm^3
• Polarizability: 19.184832 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 88-89°C/8mm

Safety Information

• Storage Warning: Irritant