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32477-35-3 molecular structure
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2,2,3,3,4,4,4-heptafluoro-1-(1H-imidazol-1-yl)butan-1-one

ChemBase ID: 11966
Molecular Formular: C7H3F7N2O
Molecular Mass: 264.1003424
Monoisotopic Mass: 264.01336027
SMILES and InChIs

SMILES:
c1ncn(c1)C(=O)C(C(C(F)(F)F)(F)F)(F)F
Canonical SMILES:
O=C(C(C(C(F)(F)F)(F)F)(F)F)n1cncc1
InChI:
InChI=1S/C7H3F7N2O/c8-5(9,6(10,11)7(12,13)14)4(17)16-2-1-15-3-16/h1-3H
InChIKey:
MSYHGYDAVLDKCE-UHFFFAOYSA-N

Cite this record

CBID:11966 http://www.chembase.cn/molecule-11966.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,3,3,4,4,4-heptafluoro-1-(1H-imidazol-1-yl)butan-1-one
IUPAC Traditional name
2,2,3,3,4,4,4-heptafluoro-1-(imidazol-1-yl)butan-1-one
Synonyms
N-(Heptafluorobutyryl)imidazole
1-(Heptafluorobutyryl)imidazole
1-(Perfluorobutyryl)imidazole
NSC 151966
N-Heptafluorobutyrylimidazole
2,2,3,3,4,4,4-Heptafluoro-1-(1H-imidazol-1-yl)butan-1-one
HFBI
1-(Heptafluorobutyryl)-1H-imidazole
1-(Perfluorobutanoyl)-1H-imidazole 97%
1-(Perfluorobutanoyl)-1H-imidazole 99+%
1-(2,2,3,3,4,4,4-heptafluoro-1-oxobutyl)-1h-imidazole
2,2,3,3,4,4,4-Heptafluoro-1-(1H-imidazol-1-yl)-1-butanone
1-(2,2,3,3,4,4,4-Heptafluoro-1-oxobutyl)-1H-imidazole
N-(Heptafluorobutyryl)imidazole
1-(Heptafluorobutyryl)imidazole
N-七氟丁酰基咪唑
CAS Number
32477-35-3
EC Number
251-063-8
MDL Number
MFCD00014503
Beilstein Number
4488026
PubChem SID
24879570
160975273
24895875
PubChem CID
94431

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) 1.7081902  Log P 1.708199 
Molar Refractivity 38.6293 cm3 Polarizability 14.310233 Å3
Polar Surface Area 34.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 1.7075062 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
10-13°C expand Show data source
Boiling Point
158-163 °C(lit.) expand Show data source
160-162°C expand Show data source
161 °C(lit.) expand Show data source
161°C expand Show data source
56-58°C/12mm expand Show data source
Flash Point
170.6 °F expand Show data source
77 °C expand Show data source
77°C(170°F) expand Show data source
Density
1.490 expand Show data source
1.490 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.385 expand Show data source
1.3850 expand Show data source
n20/D 1.3865(lit.) expand Show data source
Storage Warning
IRRITANT, MOISTURE SENSITIVE, KEEP COLD expand Show data source
Irritant/Air Sensitive/Moisture Sensitive/Keep Cold/Store under Argon expand Show data source
Moisture Sensitive 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
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335-H227 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Storage Temperature
-20°C expand Show data source
2-8°C expand Show data source
Purity
97% expand Show data source
98% expand Show data source
98+% expand Show data source
Certificate of Analysis
Download expand Show data source
Suitability
suitable for derivatization expand Show data source
Product Line
BioReagent expand Show data source
Empirical Formula (Hill Notation)
C7H3F7N2O expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich TRC TRC
Apollo Scientific Ltd - PC4494 external link
Anal.Lett., 1, 311 (1968): reagent for the derivatisation of amines and alcohols for GC analysis.
Sigma Aldrich - H9903 external link
Biochem/physiol Actions
Mild amine-group derivatizing reagent; non-acidic by-product prevents decomposition and reduces GC column degradation.
Packaging
1 g in ampule
Sigma Aldrich - 556645 external link
Packaging
1, 5 g in glass bottle
General description
May form a precipitate and may darken on storage-will not effect performance.
Toronto Research Chemicals - H281060 external link
A derivatization agent used in gas chromatography for determination of various pharmaceutical compounds such as retronecine in biological matrixes.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Hovermale, J.T. et al.: Fres. J. Anal. Chem., 361, 201 (1998)
  • • van Bekken, Y.M. et al.: Che, Res. Toxicol., 11, 1382 (1998)
  • • GC derivatization reagent for amino and hydroxyl groups: Anal. Lett., 1, 311 (1968); 2, 81 (1969); compare Heptafluorobutyric anhydride, A10744.
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PATENTS

PATENTS

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INTERNET

INTERNET

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