Home > Compound List > Compound details
354-38-1 molecular structure
click picture or here to close

trifluoroacetamide

ChemBase ID: 8126
Molecular Formular: C2H2F3NO
Molecular Mass: 113.0385896
Monoisotopic Mass: 113.00884835
SMILES and InChIs

SMILES:
C(=O)(C(F)(F)F)N
Canonical SMILES:
NC(=O)C(F)(F)F
InChI:
InChI=1S/C2H2F3NO/c3-2(4,5)1(6)7/h(H2,6,7)
InChIKey:
NRKYWOKHZRQRJR-UHFFFAOYSA-N

Cite this record

CBID:8126 http://www.chembase.cn/molecule-8126.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trifluoroacetamide
IUPAC Traditional name
trifluoroacetamide
Synonyms
Trifluoroacetamide 98+%
Trifluoroacetamide
TRIFLUOROACETAMIDE
2,2,2-Trifluoroacetamide
2,2,2-Trifluoroacetamide
三氟乙酰胺
2,2,2-三氟乙酰胺
CAS Number
354-38-1
EC Number
206-559-9
MDL Number
MFCD00008008
Beilstein Number
1753625
PubChem SID
24889515
160971433
24848677
PubChem CID
67717

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.5083613  H Acceptors
H Donor LogD (pH = 5.5) 0.2610046 
LogD (pH = 7.4) 0.37649268  Log P 0.10204031 
Molar Refractivity 15.4761 cm3 Polarizability 5.7068906 Å3
Polar Surface Area 43.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
65-70 °C(lit.) expand Show data source
65-75°C expand Show data source
70 - 75°C expand Show data source
70-75°C expand Show data source
70-75°C expand Show data source
Boiling Point
162.5 °C(lit.) expand Show data source
162.5°C expand Show data source
162-164°C expand Show data source
162-164°C expand Show data source
Hydrophobicity(logP)
-0.0050 expand Show data source
Storage Warning
Irritant expand Show data source
IRRITANT, IRRITANT-HARMFUL expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
true expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97.0% (N) expand Show data source
95% expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CF3CONH2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05219308 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 144657 external link
Packaging
25, 100 g in glass bottle
Sigma Aldrich - 91672 external link
Other Notes
Reagent for the synthesis of primary amines from halogenides or mesylates1

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Has been used in a convenient alternative to the Gabriel synthesis of primary amines from halides by N-alkylation followed by cleavage of the readily-hydrolyzed trifluoroacetyl group: Synthesis, 941 (1984). For improved N-alkylation under phase-transfer conditions allowing successive alkylation with different alkyl groups, see: Synth. Commun., 18, 791 (1988). The method has been further extended by the use of ɑ-bromo esters to provide a high yielding route to ɑ-amino acids: J. Org. Chem., 56, 420 (1991):
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle