NONANOICACID，HEXADECAFLUORO-，AMMONIUMSALT - ≥95% , CAS No.4149-60-4

CAS: 4149-60-4 Cat. No.: N769725 Molecular Weight: 481.11 PubChem CID: 160734

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C(=O)(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-].[NH4+]
• IUPAC Name: azanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
• InChIKey: ORBBVPFDROYXQS-UHFFFAOYSA-N
• INCHI: 1S/C9HF17O2.H3N/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26;/h(H,27,28);1H3
• Isomeric SMILES: C(=O)(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-].[NH4+]
• PubChem CID: 160734
• Molecular Weight: 481.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Alkyl halides
      • Subclass Alkyl fluorides
        • Level5 Perfluoroalkyl carboxylic acid and derivatives
          • Level6 Perfluorooctanoic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Alkyl halides
• Subclass: Alkyl fluorides
• Intermediate Tree Nodes: Perfluoroalkyl carboxylic acid and derivatives
• Direct Parent: Perfluorooctanoic acid and derivatives
• Alternative Parents: Medium-chain fatty acids Halogenated fatty acids Alpha-halocarboxylic acids Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Organic nitrogen compounds Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Perfluorooctanoic acid or derivatives - Medium-chain fatty acid - Halogenated fatty acid - Fatty acyl - Fatty acid - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as perfluorooctanoic acid and derivatives. These are organic compounds containing an octyl chain attached to the C-alpha of a carboxylic acid group (or a derivative thereof), where all hydrogens of the octyl 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

• Molecular Weight: 481.110 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 19
• Rotatable Bond Count: 6
• Exact Mass: 480.997 Da
• Monoisotopic Mass: 480.997 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 609.000
• 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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