Fluorocitric acid , CAS No.357-89-1

CAS: 357-89-1 Cat. No.: F1055260 Molecular Weight: 210.11 PubChem CID: 107647

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C(C(=O)O)C(C(C(=O)O)F)(C(=O)O)O
• IUPAC Name: 1-fluoro-2-hydroxypropane-1,2,3-tricarboxylic acid
• InChIKey: DGXLYHAWEBCTRU-UHFFFAOYSA-N
• INCHI: 1S/C6H7FO7/c7-3(4(10)11)6(14,5(12)13)1-2(8)9/h3,14H,1H2,(H,8,9)(H,10,11)(H,12,13)
• Isomeric SMILES: C(C(=O)O)C(C(C(=O)O)F)(C(=O)O)O
• PubChem CID: 107647
• Molecular Weight: 210.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Tricarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Tricarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tricarboxylic acids and derivatives
• Alternative Parents: Hydroxy fatty acids Halogenated fatty acids Alpha hydroxy acids and derivatives Tertiary alcohols Alpha-halocarboxylic acids Fluorohydrins Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tricarboxylic acid or derivatives - Halogenated fatty acid - Hydroxy fatty acid - Alpha-hydroxy acid - Fatty acyl - Hydroxy acid - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Tertiary alcohol - Fluorohydrin - Halohydrin - Carboxylic acid - Organooxygen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Organofluoride - Organohalogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
• 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: 210.110 g/mol
• XLogP3: -1.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 210.018 Da
• Monoisotopic Mass: 210.018 Da
• Topological Polar Surface Area: 132.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 275.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1