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407-24-9 molecular structure
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2,2,2-trifluoro-N-(trifluoroacetyl)acetamide

ChemBase ID: 9021
Molecular Formular: C4HF6NO2
Molecular Mass: 209.0466592
Monoisotopic Mass: 208.9911476
SMILES and InChIs

SMILES:
N(C(=O)C(F)(F)F)C(=O)C(F)(F)F
Canonical SMILES:
O=C(C(F)(F)F)NC(=O)C(F)(F)F
InChI:
InChI=1S/C4HF6NO2/c5-3(6,7)1(12)11-2(13)4(8,9)10/h(H,11,12,13)
InChIKey:
GMQVFHZSXKJCIV-UHFFFAOYSA-N

Cite this record

CBID:9021 http://www.chembase.cn/molecule-9021.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trifluoro-N-(trifluoroacetyl)acetamide
IUPAC Traditional name
2,2,2-trifluoro-N-(trifluoroacetyl)acetamide
Synonyms
Bistrifluoroacetamide
BTFA
Bistrifluoroacetamide
双三氟乙酰胺
CAS Number
407-24-9
EC Number
206-981-3
MDL Number
MFCD00013564
Beilstein Number
1793118
PubChem SID
24849216
160972328
PubChem CID
67885

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 67885 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9502492  H Acceptors
H Donor LogD (pH = 5.5) -0.6252253 
LogD (pH = 7.4) -0.71863276  Log P 1.2229773 
Molar Refractivity 26.0522 cm3 Polarizability 9.684717 Å3
Polar Surface Area 46.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
80-86 °C expand Show data source
84°C expand Show data source
Storage Warning
CORROSIVE expand Show data source
UN Number
3261 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
RID/ADR
UN 3261 8/PG 2 expand Show data source
Purity
98% expand Show data source
Linear Formula
(CF3CO)2NH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 15225 external link
Other Notes
Reagent for the trifluoroacetylation of amino-, hydroxy- and thiol-groups (useful for GLC and MS analyses).1
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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