(2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene

• ChemBase ID: 99941
• Molecular Formular: C9H5ClF6
• Molecular Mass: 262.5794192
• Monoisotopic Mass: 261.99839716
• SMILES: ClC(c1ccccc1)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: ClC(C(F)(F)F)(C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C9H5ClF6/c10-7(8(11,12)13,9(14,15)16)6-4-2-1-3-5-6/h1-5H
• InChIKey: DGTQQDMGYPZUIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene
• IUPAC Traditional name: (2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene
• Synonyms: 2-Chlorohexafluoro-2-phenylpropane

Database IDs

• CAS Number: 16878-50-5
• MDL Number: MFCD00514599
• PubChem SID: 162086187
• PubChem CID: 2736598

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.454216
• LogD (pH = 7.4): 4.454216
• Log P: 4.454216
• Molar Refractivity: 46.3849 cm^3
• Polarizability: 16.925947 Å^3
• Polar Surface Area: 0.0 Å^2

PROPERTIES

Physical Property

• Boiling Point: 159°C

Safety Information

• Storage Warning: Irritant