Dimethyl 2-bromopentanedioate - ≥95% , CAS No.760-94-1

CAS: 760-94-1 Cat. No.: D590108 Summenformel: C₇H₁₁BrO₄ Molekulargewicht: 239.06 EG-Nummer: 833-457-7

GRADE & PURITY ≥95%

Synonyms

Dimethyl .alpha.-bromoglutarate | Dimethyl alpha-bromoglutarate | DTXSID70997357 | Pentanedioic acid, 2-bromo-, dimethyl ester | Dimethyl a-bromoglutarate | SCHEMBL868172 | 1,5-DIMETHYL 2-BROMOPENTANEDIOATE | Dimethyl 2-bromopentanedioate, AldrichCPR | AK

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyme

Dimethyl .alpha.-bromoglutarate | Dimethyl alpha-bromoglutarate | DTXSID70997357 | Pentanedioic acid, 2-bromo-, dimethyl ester | Dimethyl a-bromoglutarate | SCHEMBL868172 | 1,5-DIMETHYL 2-BROMOPENTANEDIOATE | Dimethyl 2-bromopentanedioate, AldrichCPR | AK

Spezifikationen & Reinheit

≥95%

Storage

Store at 2-8°C,Argon charged

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: COC(=O)CCC(C(=O)OC)Br
• IUPAC Name: dimethyl 2-bromopentanedioate
• InChIKey: MUPSZQADJPIQMZ-UHFFFAOYSA-N
• INCHI: 1S/C7H11BrO4/c1-11-6(9)4-3-5(8)7(10)12-2/h5H,3-4H2,1-2H3
• Isomere SMILES: COC(=O)CCC(C(=O)OC)Br
• Molekulargewicht: 239.06
• Reaxy-Rn: 1780305
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1780305&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Klasse Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid methyl esters
• Alternative Parents: Dicarboxylic acids and derivatives Methyl esters Alpha-halocarboxylic acid derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid methyl ester - Dicarboxylic acid or derivatives - Methyl ester - Alpha-halocarboxylic acid or derivatives - Alpha-halocarboxylic acid derivative - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl bromide - Aliphatic acyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as fatty acid methyl esters. These are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail 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

• Molekulargewicht: 239.060 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 237.984 Da
• Monoisotopic Mass: 237.984 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 169.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1