1,1,1-trifluoro-2-methylpropan-2-ol

• ChemBase ID: 9639
• Molecular Formular: C4H7F3O
• Molecular Mass: 128.0929896
• Monoisotopic Mass: 128.0448995
• SMILES: C(C(F)(F)F)(C)(C)O
• Canonical SMILES: CC(C(F)(F)F)(O)C
• InChI: InChI=1S/C4H7F3O/c1-3(2,8)4(5,6)7/h8H,1-2H3
• InChIKey: OCGWWLDZAFOHGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-2-methylpropan-2-ol
• IUPAC Traditional name: 2-(trifluormethyl)-2-propanol
• Synonyms: 2-Trifluoromethyl-2-propanol; 2,2,2-Trifluoro-tert-butanol; 2-(Trifluoromethyl)propan-2-ol 98%; 2-Trifluoromethyl-2-propanol; 2-三氟甲基-2-丙醇

Database IDs

• CAS Number: 507-52-8
• EC Number: 208-075-3
• MDL Number: MFCD00014391
• Beilstein Number: 1736196
• PubChem SID: 160972946; 24878360
• PubChem CID: 68182

CALCULATED PROPERTIES

• Acid pKa: 11.585402
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1336704
• LogD (pH = 7.4): 1.1336426
• Log P: 1.1336708
• Molar Refractivity: 22.7684 cm^3
• Polarizability: 8.403914 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80-81°C; 80-81°C; 83 °C(lit.)
• Flash Point: 15 °C; 15°C; 15°C(59°F); 59 °F
• Density: 1.17; 1.17 g/mL at 25 °C(lit.); 1.170
• Refractive Index: 1.3349; 1.34; 1.3400; n20/D 1.3335(lit.)

Safety Information

• Storage Warning: FLAMMABLE; Flammable
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: UN1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 11; 11-36/37/38
• Safety Statements: 16-23-23-26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225; H225-H315-H319-H335
• GHS Precautionary statements: P210; P210-P261-P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 96%; 98%
• Linear Formula: CF3C(CH3)2OH

DETAILS

Sigma Aldrich - 538795

Packaging
5 g in glass bottle