1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-ol

• ChemBase ID: 8825
• Molecular Formular: C10H8F6O
• Molecular Mass: 258.1603392
• Monoisotopic Mass: 258.0479342
• SMILES: c1c(ccc(c1)C(C(F)(F)F)(C(F)(F)F)O)C
• Canonical SMILES: OC(C(F)(F)F)(C(F)(F)F)c1ccc(cc1)C
• InChI: InChI=1S/C10H8F6O/c1-6-2-4-7(5-3-6)8(17,9(11,12)13)10(14,15)16/h2-5,17H,1H3
• InChIKey: AOAVZPXKNQAALI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-ol
• IUPAC Traditional name: 1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-ol
• Synonyms: Hexafluoro-2-(p-tolyl)isopropanol; Hexafluoro-2-(p-tolyl)-2-propanol; 4-(1,1,1,3,3,3-Hexafluoro-2-hydroxyprop-2-yl)toluene; 1-Methyl-4-[perfluoro(2-hydroxyprop-2-yl)]benzene; alpha,alpha-Bis(trifluoromethyl)-4-methylbenzyl alcohol; 1,1,1,3,3,3-Hexafluoro-2-(4-methylphenyl)propan-2-ol 94%; 六氟-2-(邻苯甲基)-2-丙醇

Database IDs

• CAS Number: 2010-61-9
• EC Number: 217-928-9
• MDL Number: MFCD00015357
• Beilstein Number: 2127760
• PubChem SID: 160972132
• PubChem CID: 74829

CALCULATED PROPERTIES

• Acid pKa: 7.4500647
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6082056
• LogD (pH = 7.4): 3.3367145
• Log P: 3.6130457
• Molar Refractivity: 48.3751 cm^3
• Polarizability: 17.372229 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 181-182°C; 182°C
• Refractive Index: 1.4238; 1.424; 1.4240

Safety Information

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

Product Information

• Purity: 95%; 97%