1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-ol

• ChemBase ID: 9555
• Molecular Formular: C9H6F6O
• Molecular Mass: 244.1337592
• Monoisotopic Mass: 244.03228413
• SMILES: c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O
• Canonical SMILES: OC(C(F)(F)F)(C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C9H6F6O/c10-8(11,12)7(16,9(13,14)15)6-4-2-1-3-5-6/h1-5,16H
• InChIKey: IZPIZCAYJQCTNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-ol
• IUPAC Traditional name: 1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-ol
• Synonyms: 1,1,1,3,3,3-Hexafluoro-2-phenylpropan-2-ol; (Hexafluoro-2-hydroxyisopropyl)benzene; Bis(trifluoromethyl)phenylcarbinol; alpha,alpha-Bis(trifluoromethyl)benzyl alcohol, [Perfluoro(2-hydroxyprop-2-yl)]benzene; 1,1,1,3,3,3-Hexafluoro-2-phenylpropan-2-ol 97%; α,α-Bis(trifluoromethyl)benzyl alcohol; 1,1,1,3,3,3-Hexafluoro-2-phenyl-2-propanol; alpha,alpha-Bis(trifluoromethyl)benzyl alcohol; Hexafluorocumyl alcohol; α,α-双(三氟甲基)苄醇; 1,1,1,3,3,3-六氟-2-苯基-2-丙醇; 1,1,1,3,3,3-六氟代-2-苯基-2-丙醇

Database IDs

• CAS Number: 718-64-9
• EC Number: 211-943-4
• MDL Number: MFCD00040983
• Beilstein Number: 2053547
• PubChem SID: 160972862; 24846770
• PubChem CID: 69748

CALCULATED PROPERTIES

• Acid pKa: 7.4237022
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0944831
• LogD (pH = 7.4): 2.8106956
• Log P: 3.0996244
• Molar Refractivity: 43.3339 cm^3
• Polarizability: 15.698849 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 159-160°C; 160 °C(lit.); 160°C
• Flash Point: 140 °F; 60 °C; 60°C; 60°C(140°F)
• Density: 1.45; 1.45 g/mL at 25 °C(lit.); 1.450
• Refractive Index: 1.415; 1.4150; n20/D 1.415(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1987; UN1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1987 3/PG 3

Product Information

• Purity: 95%; 98%; 98+%; 99%
• Linear Formula: C6H5C(CF3)2OH

DETAILS

Apollo Scientific Ltd - PC4666

Under Mitsunobu conditions primary and secondary alcohols can be protected as hexafluorophenylisopropyl(HIP) ethers: J. Am. Chem. Soc., 116, 8354 (1994).

Sigma Aldrich - 107565

Packaging
10 g in glass bottle

REFERENCES

• Protection of primary and secondary alcohols as hexafluorophenylisopropyl (HIP) ethers can be effected under Mitsunobu conditions. The HIP group shows outstanding chemical resistance under a wide pH range and also in the presence of nucleophiles, organometallic reagents, oxidants, reducing agents and Lewis acids. Selective deprotection with Li naphthalenide is effective, even at -78^o: J. Am. Chem. Soc., 116, 8354 (1994).