Difluoroacetic Acid - ≥98% , CAS No.381-73-7

CAS: 381-73-7 Cat. No.: D102056 Formula: C₂H₂F₂O₂ Molecular Weight: 96.03 Beilstein Registry Number: 1098588 EC Number: 206-839-0

GRADE & PURITY ≥98%

Synonyms

1,1-difluoroacetic acid | C2H2F2O2 | D1423 | UNII-ZQK1C95K3N | AKOS000118821 | difluoracetic acid | Acetic acid, difluoro- | BP-10757 | Difluoroacetic acid, 98% | Q-102553 | BRN 1098588 | EC 206-839-0 | PS-18111 | EINECS 206-839-0 | Acetic acid, difluoro-

Storage

Room temperature,Argon charged,Desiccated

Shipped In

Normal

Overview

Difluoroacetic acid is a monocarboxylic acid and an organofluorine compound. It is an easy-to-handle reagent used to prepare difluoromethyl substituents. Difluoroacetic acid can be used as a difluoromethylating agent for the direct C-H difluoromethylation of heterocyclic compounds. It has a strong odor. It is miscible with ethanol, ether, benzene, etc. It is used in the preparation of 2-difluoromethylbenzimidazole, oxazole, and thiazole from ortho-substituted anilines mediated by triphenylphosphine.

Specifications

Synonyms

1,1-difluoroacetic acid | C2H2F2O2 | D1423 | UNII-ZQK1C95K3N | AKOS000118821 | difluoracetic acid | Acetic acid, difluoro- | BP-10757 | Difluoroacetic acid, 98% | Q-102553 | BRN 1098588 | EC 206-839-0 | PS-18111 | EINECS 206-839-0 | Acetic acid, difluoro-

Specifications & Purity

≥98%

Storage

Room temperature,Argon charged,Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

508812110

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508812110

Canonical Smiles

C(C(=O)O)(F)F

IUPAC Name

2,2-difluoroacetic acid

InChIKey

PBWZKZYHONABLN-UHFFFAOYSA-N

INCHI

1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)

Isomeric SMILES

C(C(=O)O)(F)F

WGK Germany

3

RTECS

AG9900000

UN Number

3265

Molecular Weight

96.03

Beilstein

1098588

Reaxy-Rn

1098588

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1098588&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 Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• 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 - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - 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: organofluorine compound - monocarboxylic acid

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility in water: Completely miscible
• Sensitivity: Moisture sensitive.
• Refractive Index: 1.344
• Flash Point(°F): 172.4 °F
• Flash Point(°C): 78 °C
• Boil Point(°C): 132-134°C
• Melt Point(°C): -1°C
• Molecular Weight: 96.030 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 96.0023 Da
• Monoisotopic Mass: 96.0023 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 60.600
• 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