2,2,2-trifluoro-1-phenylethan-1-ol

• ChemBase ID: 7035
• Molecular Formular: C8H7F3O
• Molecular Mass: 176.1357896
• Monoisotopic Mass: 176.0448995
• SMILES: FC(C(c1ccccc1)O)(F)F
• Canonical SMILES: OC(C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C8H7F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5,7,12H
• InChIKey: VNOMEAQPOMDWSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-phenylethan-1-ol
• IUPAC Traditional name: 2,2,2-trifluoro-1-phenylethanol
• Synonyms: 1-Phenyl-2,2,2-trifluoroethanol; 1-Phenyl-2,2,2-trifluoroethanol 99%; α-(Trifluoromethyl)benzyl alcohol; (±)-1-Phenyl-2,2,2-trifluoroethanol; (±)-α-(Trifluoromethyl)benzyl alcohol; alpha-(Trifluoromethyl)benzyl alcohol; Phenyl trifluoromethyl carbinol; 1-Phenyl-2,2,2-trifluoroethanol; α-(三氟甲基)苄醇; (±)-1-苯基-2,2,2-三氟乙醇; (±)-α-(三氟甲基)苄醇; 1-苯基-2,2,2-三氟乙醇

Database IDs

• CAS Number: 340-04-5; 340-05-6
• EC Number: 206-429-1
• MDL Number: MFCD00004498
• Beilstein Number: 3197623
• PubChem SID: 160970342; 24887428; 24859193
• PubChem CID: 95556

CALCULATED PROPERTIES

• Acid pKa: 10.772759
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.220757
• LogD (pH = 7.4): 2.2205756
• Log P: 2.2207594
• Molar Refractivity: 37.9942 cm^3
• Polarizability: 14.004337 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: liquid
• Boiling Point: 57-59 °C/2 mmHg(lit.); 57-59°C/2mm; 57-59°C/2mm; 64-65 °C/5 mmHg(lit.); 64-65°C/5mm
• Flash Point: 183.2 °F; 84 °C; 84°C; 84°C(184°F)
• Density: 1.293; 1.293 g/mL at 25 °C(lit.); 1.295; 1.297; 1.297 g/mL at 20 °C(lit.)
• Refractive Index: 1.461; 1.4610; n20/D 1.4610(lit.); n20/D 1.462

Safety Information

• Storage Warning: IRRITANT; Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-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

Product Information

• Purity: ≥98.0% (GC); 98%
• Linear Formula: C6H5CH(CF3)OH; CF3CH(OH)C6H5

DETAILS

Sigma Aldrich - 319864

Packaging
5 g in glass bottle

Sigma Aldrich - 79234

Packaging
5 mL in glass bottle