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

CAS: 683-98-7 Cat. No.: M158795 Summenformel: C₃H₃BrF₂O₂ Molekulargewicht: 188.96 Beilstein Registry Number: 2(4)532 EG-Nummer: 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

Synonyme

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)

Spezifikationen & Reinheit

≥97%(GC)

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%(GC)

Namen und Kennungen

Pubchem Sid

504762126

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504762126

Kanonisches Lächeln

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

Isomere SMILES

COC(=O)C(F)(F)Br

Molekulargewicht

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
    • Klasse Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Ebene5 Carboxylic acid esters
          • Ebene6 Methyl esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Brechungsindex: 1.3810 to 1.3850
• Flammpunkt (°C): 7 °C
• Siedepunkt (°C): 96 °C
• Molekulargewicht: 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