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

CAS: 631-64-1 Cat. No.: D304215 Fórmula: C₂H₂Br₂O₂ Peso molecular: 217.84 Número EC: 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

Descripción general

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

Sinónimos

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

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature,Argon charged

Enviado en

Normal

Tipo de acción

ACTIVATOR

Pureza

≥97%

Nombres e identificadores

Pubchem Sid

504752338

Pubchem Sid Url

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

Sonrisas canónicas

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)

Isómeros SMILES

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

WGK Alemania

3

RTECS

AG5980000

Peso molecular

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
    • Clase Carboxylic acids and derivatives
      • Subclass Alpha-halocarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

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CXCL8 Tchem Interleukin-8 (642 Activities)

Discover Target: CXCL8

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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Lymphoblastoid cell (5959 Activities)

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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Objetivos asociados (no humanos)

Salmonella typhimurium (15756 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Hygroscopic
• Punto de inflamación (°F): 235.4 °F
• Punto de inflamación (°C): 113 °C
• Punto de ebullición (°C): 128-130ºC16 mm Hg
• Punto de fusión (°C): 32-38 °C
• Peso molecular: 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