Dibromoacetic acid - ≥97% , CAS No.631-64-1

CAS: 631-64-1 Cat. No.: D304215 Formule: C₂H₂Br₂O₂ Poids moléculaire: 217.84 Numéro CE: 211-165-5

GRADE & PURITY ≥97%

Synonyms

Dibromoacetic acid, 97% | DIBROMOACETIC ACID [HSDB] | Dibromoacetic acid 1000 microg/mL in Methyl-tert-butyl ether | Tox21_202297 | FT-0632681 | LMFA01090076 | NCGC00257152-01 | 2,2-dibromoethanoic acid | DTXSID1023815 | HSDB 7622

Storage

Room temperature,Argon charged

Shipped In

Normal

Vue d’ensemble

Application

Dibromoacetic acid can be used as a reactant:
Forthe stereoselective synthesis of (E)-α, β-unsaturated carboxylic acidsby samarium diiodide (SmI2) catalyzed reaction with aldehydes.
Tosynthesize sodium bis(2-pyridylthio)acetate ligand by reacting with 2-mercaptopyridinein the presence of NaOH.

Specifications

Synonymes

Dibromoacetic acid, 97% | DIBROMOACETIC ACID [HSDB] | Dibromoacetic acid 1000 microg/mL in Methyl-tert-butyl ether | Tox21_202297 | FT-0632681 | LMFA01090076 | NCGC00257152-01 | 2,2-dibromoethanoic acid | DTXSID1023815 | HSDB 7622

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature,Argon charged

Expédié en

Normal

Type d'action

ACTIVATOR

Pureté

≥97%

Noms et identifiants

Pubchem Sid

504752338

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752338

Sourires canoniques

C(C(=O)O)(Br)Br

IUPAC Name

2,2-dibromoacetic acid

InChIKey

SIEILFNCEFEENQ-UHFFFAOYSA-N

INCHI

1S/C2H2Br2O2/c3-1(4)2(5)6/h1H,(H,5,6)

Isomères SMILES

C(C(=O)O)(Br)Br

WGK Allemagne

3

RTECS

AG5980000

Poids moléculaire

217.84

Reaxy-Rn

1700457

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1700457&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: 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 Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-halocarboxylic acid - Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl bromide - 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: Halogenated fatty acids

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

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Mécanismes d'action

Propriétés chimiques et physiques

• Sensibilité: Hygroscopic
• Point d'éclair (°F): 235.4 °F
• Point d'éclair (°C): 113 °C
• Point d'ébullition (°C): 128-130ºC16 mm Hg
• Point de fusion (°C): 32-38 °C
• Poids moléculaire: 217.840 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 217.84 Da
• Monoisotopic Mass: 215.842 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