2,2,2-trifluoro-N-(2-hydroxyethyl)acetamide

• ChemBase ID: 139927
• Molecular Formular: C4H6F3NO2
• Molecular Mass: 157.0911496
• Monoisotopic Mass: 157.0350631
• SMILES: C(CO)NC(=O)C(F)(F)F
• Canonical SMILES: OCCNC(=O)C(F)(F)F
• InChI: InChI=1S/C4H6F3NO2/c5-4(6,7)3(10)8-1-2-9/h9H,1-2H2,(H,8,10)
• InChIKey: NPSVCXHBJVBBAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-(2-hydroxyethyl)acetamide
• IUPAC Traditional name: 2,2,2-trifluoro-N-(2-hydroxyethyl)acetamide
• Synonyms: N-(Trifluoroacetyl)ethanolamine; N-(2-Hydroxyethyl)trifluoroacetamide; N-(三氟乙酰基)乙醇胺; N-(2-羟基乙基)三氟乙酰胺

Database IDs

• CAS Number: 6974-29-4
• MDL Number: MFCD00216653
• Beilstein Number: 1934914
• PubChem SID: 162234174; 24889526; 24867603
• PubChem CID: 95211

CALCULATED PROPERTIES

• Acid pKa: 5.215667
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7442738
• LogD (pH = 7.4): -1.2859387
• Log P: -0.36438563
• Molar Refractivity: 26.6651 cm^3
• Polarizability: 9.84553 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-35 °C; 32-35 °C(lit.)
• Flash Point: 134.6 °F; 57 °C
• Density: 1.413 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 97%
• Grade: purum
• Linear Formula: CF3CONHCH2CH2OH

DETAILS

Sigma Aldrich - 440507

Application
Used in the development of a microwave-mediated method for O-allylation of amido alcohols on chromatographic alumina.1
Packaging
25 mL in glass bottle

Sigma Aldrich - 91688

Other Notes
Linker used to prepare complexes with oligonucleotides1