Methyl Bromodifluoroacetate - ≥97%(GC) , CAS No.683-98-7

CAS: 683-98-7 Cat. No.: M158795 Peso molecular: 188.96 Beilstein Registry Number: 2(4)532 Número EC: 677-562-4

GRADE & PURITY ≥97%(GC)

Synonyms

STL555771 | methyl 2-bromo-2,2-difluoroacetate | SCHEMBL543581 | M2020 | Methyl Bromodifluoroacetate | FT-0677374 | AKOS006228821 | Acetic acid, bromodifluoro-, methyl ester | bromo-difluoroacetic acid methylester | DTXSID60382591 | methyl bromo(difluoro)

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

STL555771 | methyl 2-bromo-2, 2-difluoroacetate | SCHEMBL543581 | M2020 | Methyl Bromodifluoroacetate | FT-0677374 | AKOS006228821 | Acetic acid, bromodifluoro-, methyl ester | bromo-difluoroacetic acid methylester | DTXSID60382591 | methyl bromo(difluoro)

Especificaciones y pureza

≥97%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%(GC)

Nombres e identificadores

• Pubchem Sid: 504762126
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762126
• Sonrisas canónicas: COC(=O)C(F)(F)Br
• IUPAC Name: methyl 2-bromo-2,2-difluoroacetate
• InChIKey: IOBCLXSGWMFVQJ-UHFFFAOYSA-N
• INCHI: 1S/C3H3BrF2O2/c1-8-2(7)3(4,5)6/h1H3
• Isómeros SMILES: COC(=O)C(F)(F)Br
• Peso molecular: 188.96
• Beilstein: 2(4)532
• Reaxy-Rn: 1756081
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1756081&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid esters
          • Level6 Methyl esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid esters
• Direct Parent: Methyl esters
• Alternative Parents: Alpha-halocarboxylic acid derivatives Monocarboxylic acids and derivatives Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Methyl ester - Monocarboxylic acid or derivatives - Alkyl fluoride - Organooxygen compound - Organofluoride - Organobromide - Organohalogen compound - Carbonyl group - Alkyl bromide - Alkyl halide - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group.
• 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

Propiedades químicas y físicas

• Índice de refracción: 1.3810 to 1.3850
• Punto de inflamación (°C): 7 °C
• Punto de ebullición (°C): 96 °C
• Peso molecular: 188.960 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 187.928 Da
• Monoisotopic Mass: 187.928 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 103.000
• 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