1,4-bis(2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene

• ChemBase ID: 96207
• Molecular Formular: C12H4Cl2F12
• Molecular Mass: 447.0469984
• Monoisotopic Mass: 445.94984413
• SMILES: ClC(c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)Cl)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: ClC(C(F)(F)F)(C(F)(F)F)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)Cl
• InChI: InChI=1S/C12H4Cl2F12/c13-7(9(15,16)17,10(18,19)20)5-1-2-6(4-3-5)8(14,11(21,22)23)12(24,25)26/h1-4H
• InChIKey: XRHPFOONVSUEOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene
• IUPAC Traditional name: 1,4-bis(2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl)benzene
• Synonyms: 1,4-Bis[2-chlorohexafluoro-2-propyl]benzene

Database IDs

• MDL Number: MFCD00041487
• PubChem SID: 162082856
• PubChem CID: 550614

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.9351864
• LogD (pH = 7.4): 6.9351864
• Log P: 6.9351864
• Molar Refractivity: 66.7118 cm^3
• Polarizability: 24.386229 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 113-114°C