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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 32477-35-3
• EC Number: 251-063-8
• MDL Number: MFCD00014503
• Beilstein Number: 4488026
• PubChem SID: 24895875; 24879570; 160975273
• PubChem CID: 94431

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.7081902
• Log P: 1.708199
• Molar Refractivity: 38.6293 cm^3
• Polarizability: 14.310233 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7075062

PROPERTIES

Physical Property

• Melting Point: 10-13°C
• Boiling Point: 158-163 °C(lit.); 160-162°C; 161 °C(lit.); 161°C; 56-58°C/12mm
• Flash Point: 170.6 °F; 77 °C; 77°C(170°F)
• Density: 1.490; 1.490 g/mL at 25 °C(lit.)
• Refractive Index: 1.385; 1.3850; n20/D 1.3865(lit.)

Safety Information

• Storage Warning: IRRITANT, MOISTURE SENSITIVE, KEEP COLD; Irritant/Air Sensitive/Moisture Sensitive/Keep Cold/Store under Argon; Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: 97%; 98%; 98+%
• Suitability: suitable for derivatization
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C7H3F7N2O

DETAILS

Apollo Scientific Ltd - PC4494

Anal.Lett., 1, 311 (1968): reagent for the derivatisation of amines and alcohols for GC analysis.

Sigma Aldrich - H9903

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

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

A derivatization agent used in gas chromatography for determination of various pharmaceutical compounds such as retronecine in biological matrixes.

REFERENCES

• 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.