Heptafluorobutyric anhydride(HFAA) - ≥97% , CAS No.336-59-4

CAS: 336-59-4 Cat. No.: H111065 Molecular Weight: 410.06 Beilstein Registry Number: 856036 EC Number: 206-410-8

GRADE & PURITY ≥97%

Synonyms

BCP22497 | Heptafluorobutyric anhydride | HEPTAFLUOROBUTYRYL ANHYDRIDE | Heptafluorobutanoic anhydride | J-521428 | Butanoic acid, 2,2,3,3,4,4,4-heptafluoro-, 1,1'-anhydride | GC10217 | 1,1,2,2,3,3,3-Heptafluorobutanoic anhydride # | DTXSID10861881 | UNII

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

Derivatization reagent used in a GC-MS analysis of stereoisomer content of synthetic peptides. GC derivatizing agent used to prepare volatile derivatives of amino acids and other biologically active compounds.

Specifications

Synonyms

BCP22497 | Heptafluorobutyric anhydride | HEPTAFLUOROBUTYRYL ANHYDRIDE | Heptafluorobutanoic anhydride | J-521428 | Butanoic acid, 2, 2, 3, 3, 4, 4, 4-heptafluoro-, 1, 1'-anhydride | GC10217 | 1, 1, 2, 2, 3, 3, 3-Heptafluorobutanoic anhydride # | DTXSID10861881 | UNII

Specifications & Purity

≥97%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504754179
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754179
• Canonical Smiles: C(=O)(C(C(C(F)(F)F)(F)F)(F)F)OC(=O)C(C(C(F)(F)F)(F)F)(F)F
• IUPAC Name: 2,2,3,3,4,4,4-heptafluorobutanoyl 2,2,3,3,4,4,4-heptafluorobutanoate
• InChIKey: UFFSXJKVKBQEHC-UHFFFAOYSA-N
• INCHI: 1S/C8F14O3/c9-3(10,5(13,14)7(17,18)19)1(23)25-2(24)4(11,12)6(15,16)8(20,21)22
• Isomeric SMILES: C(=O)(C(C(C(F)(F)F)(F)F)(F)F)OC(=O)C(C(C(F)(F)F)(F)F)(F)F
• WGK Germany: 3
• Molecular Weight: 410.06
• Beilstein: 856036
• Reaxy-Rn: 856036
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=856036&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Alkyl halides
      • Subclass Alkyl fluorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Alkyl halides
• Subclass: Alkyl fluorides
• Intermediate Tree Nodes: Not available
• Direct Parent: Perfluoroalkyl carboxylic acid and derivatives
• Alternative Parents: Dicarboxylic acids and derivatives Carboxylic acid anhydrides Alpha-halocarboxylic acid derivatives Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Perfluoroalkyl carboxylic acid or derivatives - Dicarboxylic acid or derivatives - Carboxylic acid anhydride - Alpha-halocarboxylic acid or derivatives - Alpha-halocarboxylic acid derivative - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as perfluoroalkyl carboxylic acid and derivatives. These are organic compounds containing an alkyl chain attached to the C-alpha of a carboxylic acid group (or a derivative thereof), where all hydrogens of the alkyl chain are replaced by fluorine atoms.
• External Descriptors: organofluorine compound - acyclic carboxylic anhydride

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.
• Refractive Index: 1.287
• Boil Point(°C): 108-111°C
• Melt Point(°C): -43°C
• Molecular Weight: 410.060 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 6
• Exact Mass: 409.962 Da
• Monoisotopic Mass: 409.962 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 493.000
• 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

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