1,3-dichloro-2,4,6-trifluoro-5-(trifluoromethyl)benzene

• ChemBase ID: 10591
• Molecular Formular: C7Cl2F6
• Molecular Mass: 268.9713192
• Monoisotopic Mass: 267.92812468
• SMILES: c1(c(c(c(c(c1F)C(F)(F)F)F)Cl)F)Cl
• Canonical SMILES: Fc1c(Cl)c(F)c(c(c1C(F)(F)F)F)Cl
• InChI: InChI=1S/C7Cl2F6/c8-2-4(10)1(7(13,14)15)5(11)3(9)6(2)12
• InChIKey: GMAAQKFDAJMAFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-2,4,6-trifluoro-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,3-dichloro-2,4,6-trifluoro-5-(trifluoromethyl)benzene
• Synonyms: 3,5-Dichloro-2,4,6-trifluorobenzotrifluoride

Database IDs

• CAS Number: 4284-10-0
• MDL Number: MFCD00039304
• PubChem SID: 160973898
• PubChem CID: 2782510

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.4872894
• LogD (pH = 7.4): 4.4872894
• Log P: 4.4872894
• Molar Refractivity: 42.2905 cm^3
• Polarizability: 15.534263 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 167-168°C; 167-168°C/748mm
• Density: 1.715
• Refractive Index: 1.4456

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false