Chlorodifluoroacetic acid - ≥98% , CAS No.76-04-0

CAS: 76-04-0 Cat. No.: C102106 Molecular Weight: 130.48 Beilstein Registry Number: 956625 EC Number: 200-928-8

GRADE & PURITY ≥98%

Synonyms

CDFA | AMY3628 | DTXSID8058792 | 2-chloro-2,2-difluoroacetic acid | 2-chloro-2,2-difluoro-acetic acid | Acetic acid, chlorodifluoro- | difluorochloroacetic acid | AI3-52628 | FT-0623642 | PFCA-Cl; C2HClF2O2 | NSC 60298 | Chlorodifluoroaceticacid | F2191-0

Storage

Argon charged,Desiccated,Room temperature

Shipped In

Normal

Specifications

Synonyms

CDFA | AMY3628 | DTXSID8058792 | 2-chloro-2, 2-difluoroacetic acid | 2-chloro-2, 2-difluoro-acetic acid | Acetic acid, chlorodifluoro- | difluorochloroacetic acid | AI3-52628 | FT-0623642 | PFCA-Cl; C2HClF2O2 | NSC 60298 | Chlorodifluoroaceticacid | F2191-0

Specifications & Purity

≥98%

Storage

Argon charged, Desiccated, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C(=O)(C(F)(F)Cl)O
• IUPAC Name: 2-chloro-2,2-difluoroacetic acid
• InChIKey: OAWAZQITIZDJRB-UHFFFAOYSA-N
• INCHI: 1S/C2HClF2O2/c3-2(4,5)1(6)7/h(H,6,7)
• Isomeric SMILES: C(=O)(C(F)(F)Cl)O
• WGK Germany: 3
• UN Number: 3261
• Molecular Weight: 130.48
• Beilstein: 956625
• Reaxy-Rn: 956625
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=956625&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Alpha-halocarboxylic acids and derivatives

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

• Solubility: Soluble in water
• Sensitivity: Hygroscopic.
• Freezing Point(°C): 23 °C
• Refractive Index: 1.355
• Boil Point(°C): 122°C
• Melt Point(°C): 20-23°C
• Molecular Weight: 130.479 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 129.963 Da
• Monoisotopic Mass: 129.963 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 91.700
• 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