2-(2,5-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

• ChemBase ID: 97678
• Molecular Formular: C11H10F6O
• Molecular Mass: 272.1869192
• Monoisotopic Mass: 272.06358426
• SMILES: OC(c1c(ccc(c1)C)C)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)(C(F)(F)F)c1cc(C)ccc1C
• InChI: InChI=1S/C11H10F6O/c1-6-3-4-7(2)8(5-6)9(18,10(12,13)14)11(15,16)17/h3-5,18H,1-2H3
• InChIKey: OQOULCPVNZYDHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
• IUPAC Traditional name: 2-(2,5-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
• Synonyms: 2-(1,1,1,3,3,3-Hexafluoro-2-hydroxyprop-2-yl)-p-xylene; 1,4-Dimethyl-2-[perfluoro(2-hydroxyprop-2-yl)]benzene; 2-(2,5-Dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol 97%

Database IDs

• CAS Number: 28180-47-4
• MDL Number: MFCD00041490
• PubChem SID: 162084263
• PubChem CID: 2775085

CALCULATED PROPERTIES

• Acid pKa: 7.4521213
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1216497
• LogD (pH = 7.4): 3.851102
• Log P: 4.126467
• Molar Refractivity: 53.4163 cm^3
• Polarizability: 19.05655 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 82-83°C/10mm
• Refractive Index: 1.433

Safety Information

• Storage Warning: Irritant