2,2,2-trifluoroethane-1,1-diol

• ChemBase ID: 295278
• Molecular Formular: C2H3F3O2
• Molecular Mass: 116.0392296
• Monoisotopic Mass: 116.008514
• SMILES: C(C(F)(F)F)(O)O
• Canonical SMILES: OC(C(F)(F)F)O
• InChI: InChI=1S/C2H3F3O2/c3-2(4,5)1(6)7/h1,6-7H
• InChIKey: VGJWVEYTYIBXIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethane-1,1-diol
• IUPAC Traditional name: trifluoroacetaldehyde hydrate
• Synonyms: 2,2,2-Trifluoro-1,1-ethanediol; Trifluoroacetaldehyde hydrate, tech.; 三氟乙醛水合物, tech.

Database IDs

• CAS Number: 421-53-4
• EC Number: 207-006-4
• MDL Number: MFCD00167359
• PubChem SID: 180680809
• PubChem CID: 67901

CALCULATED PROPERTIES

• Acid pKa: 8.457217
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.07181671
• LogD (pH = 7.4): 0.03581254
• Log P: 0.072295226
• Molar Refractivity: 14.7413 cm^3
• Polarizability: 5.814339 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104-106°C
• Flash Point: None
• Density: 1.44

Safety Information

• RTECS: KI2850000
• European Hazard Symbols: X
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Hazard statements: H318-H315-H302-H335
• GHS Precautionary statements: P280-P305+P351+P338-P337+P313

Product Information

• Purity: ca 75% in water