Ammonium nonadecafluorodecanoate , CAS No.3108-42-7

CAS: 3108-42-7 Cat. No.: A969764 Molecular Weight: 531.11 EC Number: 221-470-5 PubChem CID: 3014171

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C(=O)(C(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)(F)F)[O-].[NH4+]
• IUPAC Name: azanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoate
• InChIKey: CQLZEWXXRJJDKG-UHFFFAOYSA-N
• INCHI: 1S/C10HF19O2.H3N/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29;/h(H,30,31);1H3
• Isomeric SMILES: C(=O)(C(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)(F)F)[O-].[NH4+]
• PubChem CID: 3014171
• Molecular Weight: 531.11

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: Medium-chain fatty acids Halogenated fatty acids Quaternary ammonium salts Alpha-halocarboxylic acids Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines Organic cations
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Perfluoroalkyl carboxylic acid or derivatives - Medium-chain fatty acid - Halogenated fatty acid - Fatty acyl - Fatty acid - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Quaternary ammonium salt - Carboxylic acid salt - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organofluoride - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Carbonyl group - Amine - Organooxygen compound - Organic 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

• Molecular Weight: 531.110 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 21
• Rotatable Bond Count: 7
• Exact Mass: 530.994 Da
• Monoisotopic Mass: 530.994 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 695.000
• 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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