1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene

• ChemBase ID: 11822
• Molecular Formular: C17H14F6
• Molecular Mass: 332.2834792
• Monoisotopic Mass: 332.09996977
• SMILES: c1cc(ccc1C(c1ccc(cc1)C)(C(F)(F)F)C(F)(F)F)C
• Canonical SMILES: FC(C(C(F)(F)F)(c1ccc(cc1)C)c1ccc(cc1)C)(F)F
• InChI: InChI=1S/C17H14F6/c1-11-3-7-13(8-4-11)15(16(18,19)20,17(21,22)23)14-9-5-12(2)6-10-14/h3-10H,1-2H3
• InChIKey: OWEIAGSMFHSSES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene
• IUPAC Traditional name: 1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene
• Synonyms: 2,2-Bis(4-methylphenyl)hexafluoropropane; 2,2-Bis(4-methylphenyl)hexafluoropropane 98%; 2,2-Di(p-tolyl)-1,1,1,3,3,3-trifluoropropane; Hexafluoro-2,2-bis(4-methylphenyl)propane; 1,1,1,3,3,3-Hexafluoro-2,2-bis(4-methylphenyl)propane; 2,2-二(对甲苯基)-1,1,1,3,3,3-三氟丙烷; 六氟-2,2-双(4-甲基苯基)丙烷; 1,1,1,3,3,3-六氟-2,2-双(4-甲基苯基)丙烷

Database IDs

• CAS Number: 1095-77-8
• MDL Number: MFCD00042597
• PubChem SID: 160975129
• PubChem CID: 621931

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.407803
• LogD (pH = 7.4): 6.407803
• Log P: 6.407803
• Molar Refractivity: 87.2607 cm^3
• Polarizability: 27.45441 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 82-83°C
• Boiling Point: 117°C/2mm

Safety Information

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

Product Information

• Purity: 98%; 99%
• Empirical Formula (Hill Notation): C17H14F6