trifluoro(2H2)ethan-1-(2H)ol

• ChemBase ID: 149467
• Molecular Formular: C2H3F3O
• Molecular Mass: 100.0398296
• Monoisotopic Mass: 100.01359938
• SMILES: C(C(F)(F)F)O
• 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: trifluoro(^2H₂)ethan-1-(^2H)ol
• IUPAC Traditional name: trifluoro(^2H₂)ethan(^2H)ol
• Synonyms: 2,2,2-Trifluoroethanol-d3; 2,2,2-Trifluoroethanol-d; 2,2,2-三氟乙醇-d3

Database IDs

• CAS Number: 77253-67-9
• EC Number: 278-649-6
• MDL Number: MFCD00037682
• PubChem SID: 24864674; 162243632
• PubChem CID: 2724851

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: 5.0326996 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid; Liquid in prescored ampoules
• Melting Point: -44 °C(lit.); -44°C
• Boiling Point: 77-80 °C(lit.); 77-80°C
• Flash Point: 29 °C; 84.2 °F
• Density: 1.415 g/mL at 25 °C(lit.); 1.45
• Refractive Index: n20/D 1.3(lit.)
• Mass Shift: M+3

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1987; UN1992
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20/21/22-37/38-41; 10-20/21/22-38-41-48/20
• Safety Statements: 16-26; 9-23-26-36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302 + H312 + H332-H315-H318-H373; H331-H302-H312-H315-H335-H318-H226
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P305 + P351 + P338
• RID/ADR: UN 1987 3/PG 3

Product Information

• Isotopic Purity: 99.5 atom % D
• Mol. Weight: mol wt 103.04 by atom % calculation; mol wt 103.06
• Linear Formula: CF3CD2OD

DETAILS

Sigma Aldrich - 396532

Packaging
1, 5 g in ampule