2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

• ChemBase ID: 97010
• Molecular Formular: C11H10F6O
• Molecular Mass: 272.1869192
• Monoisotopic Mass: 272.06358426
• SMILES: OC(c1cc(c(cc1)C)C)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: Cc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)O
• InChI: InChI=1S/C11H10F6O/c1-6-3-4-8(5-7(6)2)9(18,10(12,13)14)11(15,16)17/h3-5,18H,1-2H3
• InChIKey: DDLQAOJQQSJPIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
• IUPAC Traditional name: 2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
• Synonyms: 4-(1,1,1,3,3,3-Hexafluoro-2-hydroxyprop-2-yl)-o-xylene; 1,2-Dimethyl-4-[perfluoro(2-hydroxyprop-2-yl)]benzene; 2-(3,4-Dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

Database IDs

• MDL Number: MFCD03412228
• PubChem SID: 162083640
• PubChem CID: 14438707

CALCULATED PROPERTIES

• Acid pKa: 7.468929
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1218314
• LogD (pH = 7.4): 3.8589065
• Log P: 4.126467
• Molar Refractivity: 53.4163 cm^3
• Polarizability: 19.056341 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive