N-Heptafluorobutyrylimidazole - for GC derivatization , CAS No.32477-35-3

CAS: 32477-35-3 Cat. No.: H121494 Molecular Weight: 264.10 Beilstein Registry Number: 4488026 EC Number: 251-063-8

GRADE & PURITY for GC derivatization

Synonyms

1-(Heptafluorobutyryl)imidazole | 1-(Perfluorobutyryl)imidazole | NSC 151966

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

1-(Heptafluorobutyryl)imidazole | 1-(Perfluorobutyryl)imidazole | NSC 151966

Specifications & Purity

for GC derivatization

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

for GC derivatization

Names and Identifiers

• Canonical Smiles: C1=CN(C=N1)C(=O)C(C(C(F)(F)F)(F)F)(F)F
• IUPAC Name: 2,2,3,3,4,4,4-heptafluoro-1-imidazol-1-ylbutan-1-one
• InChIKey: MSYHGYDAVLDKCE-UHFFFAOYSA-N
• INCHI: 1S/C7H3F7N2O/c8-5(9,6(10,11)7(12,13)14)4(17)16-2-1-15-3-16/h1-3H
• Isomeric SMILES: C1=CN(C=N1)C(=O)C(C(C(F)(F)F)(F)F)(F)F
• WGK Germany: 3
• Molecular Weight: 264.10
• Beilstein: 4488026
• Reaxy-Rn: 4488026
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4488026&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Carbonylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Carbonylimidazoles
• Alternative Parents: N-acylimidazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acylimidazole - Imidazole-1-carbonyl group - N-substituted imidazole - Heteroaromatic compound - Azacycle - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as carbonylimidazoles. These are substituted imidazoles in which the imidazole ring bears a carbonyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Moisture Sensitive;air&light&heat sensitive
• Refractive Index: 1.385
• Flash Point(°F): 170.6 °F
• Flash Point(°C): 77°C
• Boil Point(°C): 160-162°C
• Melt Point(°C): 10-13°C
• Molecular Weight: 264.100 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 2
• Exact Mass: 264.013 Da
• Monoisotopic Mass: 264.013 Da
• Topological Polar Surface Area: 34.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 314.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Zhongfei Zhang, Puyu Yang, Boyan Gao, Guoren Huang, Man Liu, Liangli Lucy Yu.  (2019)  Synthesis of 2-Monochloropanol Fatty Acid Esters and Their Acute Oral Toxicities in Swiss Mice.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:30874433] [10.1021/acs.jafc.9b01083]

2. Yonglin Li, Yancai Li, Yan Guo, Jie Qiang, Yongsheng Cao, Guoyi Qu, Yuan Gao, Qi Li, Xiuzhu Yu.  (2024)  Understanding the formation and mitigation of chloropropanol esters during traditional Chinese cooking using a lipase hydrolysis-based method.  FOOD CHEMISTRY,      [PMID:39647382] [10.1016/j.foodchem.2024.142303]

3. Bing Wang, Fuwei Xie, Mantang Chen, Pingping Shang, Lining Pan, Huapeng Cui, Yaqiong Qin, Li Zhang, Jizhao Guo, Xiaobing Zhang, Cong Nie, Xiaoyu Wang, Shaofeng Liu.  (2025)  A simple derivatization and highly sensitive gas chromatography-mass spectrometry method for the determination of glycidol and 2-/3-monochloropropanediol in heated tobacco product aerosol.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:40865308] [10.1016/j.chroma.2025.466310]