4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene

• ChemBase ID: 11816
• Molecular Formular: C19H18F6
• Molecular Mass: 360.3366392
• Monoisotopic Mass: 360.1312699
• SMILES: c1(cc(ccc1C)C(c1cc(c(cc1)C)C)(C(F)(F)F)C(F)(F)F)C
• Canonical SMILES: Cc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)c1ccc(c(c1)C)C
• InChI: InChI=1S/C19H18F6/c1-11-5-7-15(9-13(11)3)17(18(20,21)22,19(23,24)25)16-8-6-12(2)14(4)10-16/h5-10H,1-4H3
• InChIKey: GLFKFHJEFMLTOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene
• IUPAC Traditional name: 4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene
• Synonyms: 2,2-Bis(3,4-dimethylphenyl)hexafluoropropane; 2,2-Bis(3,4-dimethylphenyl)hexafluoropropane 95%

Database IDs

• CAS Number: 65294-20-4
• MDL Number: MFCD00042167
• PubChem SID: 160975123
• PubChem CID: 103356

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.4346457
• LogD (pH = 7.4): 7.4346457
• Log P: 7.4346457
• Molar Refractivity: 97.3431 cm^3
• Polarizability: 30.919031 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 76-78°C
• Boiling Point: 110-120°C/2mm

Safety Information

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

Product Information

• Purity: 97%