Heptafluorobutyric acid - for ion pair chromatography, ≥99.5%(GC) , CAS No.375-22-4

CAS: 375-22-4 Cat. No.: H106256 Molecular Weight: 214.04 Beilstein Registry Number: 1426882 EC Number: 206-786-3

GRADE & PURITY for Ion pair chromatography, ≥99.5%(GC)

Synonyms

HFBA | Heptafluorobutyric acid, >=99.0% (GC) | Perfluorobutanoic acid 100 microg/mL in Acetonitrile | Perfluorobutanoic acid | Kyselina heptafluormaselna | H11278 | NSC 820 | J-521427 | NSC820 | NSC-820 | Perfluoro-n-butanoic acid | PFBA | Q0054 | STR0380

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Specifications

Synonyms

HFBA | Heptafluorobutyric acid, >=99.0% (GC) | Perfluorobutanoic acid 100 microg/mL in Acetonitrile | Perfluorobutanoic acid | Kyselina heptafluormaselna | H11278 | NSC 820 | J-521427 | NSC820 | NSC-820 | Perfluoro-n-butanoic acid | PFBA | Q0054 | STR0380

Specifications & Purity

for ion pair chromatography, ≥99.5%(GC)

Storage

Room temperature, Argon charged

Shipped In

FedEx DG Service

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

Grade

for Ion pair chromatography

Purity

≥99.5%(GC)

Names and Identifiers

• Canonical Smiles: C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O
• IUPAC Name: 2,2,3,3,4,4,4-heptafluorobutanoic acid
• InChIKey: YPJUNDFVDDCYIH-UHFFFAOYSA-N
• INCHI: 1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)
• Isomeric SMILES: C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O
• WGK Germany: 3
• RTECS: ET4025000
• UN Number: 3265
• Packing Group: I
• Molecular Weight: 214.04
• Beilstein: 1426882
• Reaxy-Rn: 1426882
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1426882&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: Halogenated fatty acids Alpha-halocarboxylic acids Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Perfluoroalkyl carboxylic acid or derivatives - Halogenated fatty acid - Fatty acyl - Fatty acid - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic oxide - Organofluoride - Organooxygen compound - 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 - monocarboxylic acid

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light Sensitive
• Refractive Index: 1.3
• Boil Point(°C): 120°C
• Melt Point(°C): -20°C(lit.)
• Molecular Weight: 214.040 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 2
• Exact Mass: 213.986 Da
• Monoisotopic Mass: 213.986 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 217.000
• 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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