2,2,2-trifluoroethan-1-(2H)ol

• ChemBase ID: 146222
• Molecular Formular: C2H3F3O
• Molecular Mass: 100.0398296
• Monoisotopic Mass: 100.01359938
• SMILES: OCC(F)(F)F
• Canonical SMILES: OCC(F)(F)F
• InChI: InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2
• InChIKey: RHQDFWAXVIIEBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethan-1-(^2H)ol
• IUPAC Traditional name: 2,2,2-trifluoroethan(^2H)ol
• Synonyms: Trifluoroethyl alcohol-OD; 2,2,2-Trifluoroethan(ol-d); 三氟乙醇-OD; 2,2,2-三氟乙醇-d

Database IDs

• CAS Number: 77568-66-2
• MDL Number: MFCD00192523
• PubChem SID: 162240421; 24866690
• PubChem CID: 12255975

CALCULATED PROPERTIES

• Acid pKa: 11.4913225
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.43651873
• LogD (pH = 7.4): 0.436484
• Log P: 0.43651918
• Molar Refractivity: 13.7114 cm^3
• Polarizability: 5.0835714 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -44 °C(lit.)
• Boiling Point: 77-80 °C(lit.)
• Flash Point: 29 °C; 84.2 °F
• Density: 1.387 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.3(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1986
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-20/21/22-37/38-41
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H312-H315-H318
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338
• RID/ADR: UN 1986 3/PG 3

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 101.04 by atom % calculation; mol wt 101.05
• Linear Formula: CF3CH2OD

DETAILS

Sigma Aldrich - 426237

Packaging
25 mL in glass bottle
5 mL in ampule