Sodium heptafluorobutyrate - ≥98% , CAS No.2218-54-4

CAS: 2218-54-4 Cat. No.: S168717 Molecular Weight: 236.02 EC Number: 218-721-6

GRADE & PURITY ≥98%

Synonyms

Butanoic acid,2,2,3,3,4,4,4-heptafluoro-,sodium salt(1:1) | J-014573 | Sodium perfluorobutyrate | Butanoic acid, 2,2,3,3,4,4,4-heptafluoro-, sodium salt (1:1) | Sodium perfluorobutanoate | A905503 | Sodium 2,2,3,3,4,4,4-heptafluorobutanoate | Sodium n-hep

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

Butanoic acid, 2, 2, 3, 3, 4, 4, 4-heptafluoro-, sodium salt(1:1) | J-014573 | Sodium perfluorobutyrate | Butanoic acid, 2, 2, 3, 3, 4, 4, 4-heptafluoro-, sodium salt (1:1) | Sodium perfluorobutanoate | A905503 | Sodium 2, 2, 3, 3, 4, 4, 4-heptafluorobutanoate | Sodium n-hep

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C(=O)(C(C(C(F)(F)F)(F)F)(F)F)[O-].[Na+]
• IUPAC Name: sodium;2,2,3,3,4,4,4-heptafluorobutanoate
• InChIKey: YSHHTXWLHYSYJP-UHFFFAOYSA-M
• INCHI: 1S/C4HF7O2.Na/c5-2(6,1(12)13)3(7,8)4(9,10)11;/h(H,12,13);/q;+1/p-1
• Isomeric SMILES: C(=O)(C(C(C(F)(F)F)(F)F)(F)F)[O-].[Na+]
• Molecular Weight: 236.02

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: Halogenated fatty acids Alpha-halocarboxylic acids Carboxylic acid salts Organic metal halides Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Perfluoroalkyl carboxylic acid or derivatives - Halogenated fatty acid - Fatty acid - Fatty acyl - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Carboxylic acid salt - Organic alkali metal salt - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic metal halide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Organofluoride - Organic oxide - Carbonyl group - Organic oxygen compound - Organic sodium salt - Organic cation - 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: 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
• Molecular Weight: 236.020 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 2
• Exact Mass: 235.968 Da
• Monoisotopic Mass: 235.968 Da
• Topological Polar Surface Area: 40.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 222.000
• 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: 2

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