2,2,2-trifluoroacetaldehyde hydrate

• ChemBase ID: 99473
• Molecular Formular: C2H3F3O2
• Molecular Mass: 116.0392296
• Monoisotopic Mass: 116.008514
• SMILES: O=CC(F)(F)F.O
• Canonical SMILES: O=CC(F)(F)F.O
• InChI: InChI=1S/C2HF3O.H2O/c3-2(4,5)1-6;/h1H;1H2
• InChIKey: INDFRFZGABIRRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroacetaldehyde hydrate
• IUPAC Traditional name: trifluoroacetaldehyde hydrate
• Synonyms: Fluoral hydrate; Trifluoroacetaldehyde monohydrate, 72% aqueous solution; 2,2,2-trifluoroacetaldehyde hydrate; 2,2,2-Trifluoro-1,1-ethanediol; Trifluoracetaldehyde monohydrate; 2,2,2-三氟-1,1-乙二醇; 三氟乙醛水合物; 三氟乙醛 一水合物

Database IDs

• CAS Number: 33953-86-5
• MDL Number: MFCD00167359
• PubChem SID: 24885769; 162085738
• PubChem CID: 2781366

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.7503667
• LogD (pH = 7.4): 0.7503667
• Log P: 0.7503667
• Molar Refractivity: 12.7285 cm^3
• Polarizability: 4.568604 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C; 68-70°C
• Boiling Point: 104-105°C; 104-106 °C(lit.)
• Flash Point: -23 °C; -23°C; -9.4 °F
• Density: 1.44 g/mL at 20 °C(lit.); 1.468
• Refractive Index: 1.3404; n20/D 1.340
• Hydrophobicity(logP): 0.335

Safety Information

• Storage Warning: Highly Flammable/Harmful
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1989
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-22-36-43
• Safety Statements: 16-26-36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H315-H317-H319
• GHS Precautionary statements: P210-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1989 3/PG 2

Product Information

• Purity: 95%
• Concentration: ~75% in H2O
• Grade: technical
• Empirical Formula (Hill Notation): C2HF3O · H2O

DETAILS

Apollo Scientific Ltd - PC7130

A stable source of trifluoroacetaldehyde. Add the product dropwise to PPA @ 150-180C - distill off & react at once.

Sigma Aldrich - 68351

Packaging
25 mL in glass bottle