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815-06-5 molecular structure
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2,2,2-trifluoro-N-methylacetamide

ChemBase ID: 10013
Molecular Formular: C3H4F3NO
Molecular Mass: 127.0651696
Monoisotopic Mass: 127.02449841
SMILES and InChIs

SMILES:
FC(F)(F)C(=O)NC
Canonical SMILES:
CNC(=O)C(F)(F)F
InChI:
InChI=1S/C3H4F3NO/c1-7-2(8)3(4,5)6/h1H3,(H,7,8)
InChIKey:
IQNHBUQSOSYAJU-UHFFFAOYSA-N

Cite this record

CBID:10013 http://www.chembase.cn/molecule-10013.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trifluoro-N-methylacetamide
IUPAC Traditional name
2,2,2-trifluoro-N-methylacetamide
Synonyms
N-Methyltrifluoroacetamide
N-Methyl-2,2,2-trifluoroacetamide
2,2,2-Trifluoro-N-methylacetamide
N-Methyltrifluoroacetamide
N-Methyl-2,2,2-trifluoroacetamide 98%
N-甲基三氟乙酰胺
CAS Number
815-06-5
EC Number
212-417-7
MDL Number
MFCD00009670
Beilstein Number
1703392
PubChem SID
160973320
24854533
24885928
PubChem CID
69948

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.7927594  H Acceptors
H Donor LogD (pH = 5.5) 0.1713841 
LogD (pH = 7.4) -0.54267037  Log P 0.32571638 
Molar Refractivity 20.3728 cm3 Polarizability 7.3718815 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
49-51 °C expand Show data source
49-51 °C(lit.) expand Show data source
49-52°C expand Show data source
50-51°C expand Show data source
51-53°C expand Show data source
Boiling Point
156-157 °C(lit.) expand Show data source
156-157°C expand Show data source
156-157°C expand Show data source
156-158°C expand Show data source
Flash Point
165.2 °F expand Show data source
73°C expand Show data source
73°C(163°F) expand Show data source
74 °C expand Show data source
Storage Warning
Flammable/Irritant/Hygroscopic/Moisture Sensitive expand Show data source
Hygroscopic expand Show data source
IRRITANT, HYGROSCOPIC expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
1325 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
4.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
23-26-37 expand Show data source
26-36 expand Show data source
TSCA Listed
true expand Show data source
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
Warning expand Show data source
GHS Hazard statements
H228-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P261-P305 + P351 + P338 expand Show data source
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
RID/ADR
UN 1325 4.1/PG 2 expand Show data source
Purity
≥98.0% (GC) expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
purum expand Show data source
Linear Formula
CF3CONHCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 242098 external link
Packaging
25 g in glass bottle
Sigma Aldrich - 69460 external link
Other Notes
Intermediate; starting material for the preparation of N-silylated derivatives1,2,3; Gabriel-type reagent for the synthesis of secondary N-methylalkylamines4,5

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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