Perfluoroazelaic acid , CAS No.23453-64-7

CAS: 23453-64-7 Cat. No.: P1069856 Molecular Weight: 440.089 EC Number: 670-454-8 PubChem CID: 2776030

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C(=O)(C(C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
• IUPAC Name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorononanedioic acid
• InChIKey: WRYSWXOLGMKBKW-UHFFFAOYSA-N
• INCHI: 1S/C9H2F14O4/c10-3(11,1(24)25)5(14,15)7(18,19)9(22,23)8(20,21)6(16,17)4(12,13)2(26)27/h(H,24,25)(H,26,27)
• Isomeric SMILES: C(=O)(C(C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
• PubChem CID: 2776030
• Molecular Weight: 440.089

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain fatty acids
• Alternative Parents: Halogenated fatty acids Dicarboxylic acids and derivatives Alpha-halocarboxylic acids Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Medium-chain fatty acid - Halogenated fatty acid - Dicarboxylic acid or derivatives - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organofluoride - Organohalogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Alkyl fluoride - Alkyl halide - Organooxygen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon 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: 440.090 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 8
• Exact Mass: 439.973 Da
• Monoisotopic Mass: 439.973 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 572.000
• 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