2,2-Difluoromalonic acid - ≥98% , CAS No.1514-85-8

CAS: 1514-85-8 Cat. No.: D1068342 Formula: C₃H₂F₂O₄ Molecular Weight: 140.04 EC Number: 826-654-4 PubChem CID: 10130002

GRADE & PURITY ≥98%

Synonyms

Difluoropropanedioic acid

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

Difluoropropanedioic acid

Specifications & Purity

≥98%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C(=O)(C(C(=O)O)(F)F)O
• IUPAC Name: 2,2-difluoropropanedioic acid
• InChIKey: LIHVFFFGWFBSAT-UHFFFAOYSA-N
• INCHI: 1S/C3H2F2O4/c4-3(5,1(6)7)2(8)9/h(H,6,7)(H,8,9)
• Isomeric SMILES: C(=O)(C(C(=O)O)(F)F)O
• PubChem CID: 10130002
• Molecular Weight: 140.04

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: Alpha-halocarboxylic acids Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dicarboxylic acid or derivatives - Alpha-halocarboxylic acid or derivatives - Alpha-halocarboxylic acid - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid 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

• Melt Point(°C): 117-118
• Molecular Weight: 140.040 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 139.992 Da
• Monoisotopic Mass: 139.992 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 136.000
• 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