Dimethyl 2,5-dibromohexanedioate - ≥97% , CAS No.868-72-4

CAS: 868-72-4 Cat. No.: D351115 Formule: C₈H₁₂Br₂O₄ Poids moléculaire: 331.99 Numéro CE: 620-699-1

QUALITÉ & PURETÉ ≥97%

Synonyms

AKOS000280745 | Dimethyl 2,2'-dibromoadipate | AS-18580 | SCHEMBL1415237 | Amgard TOF | HVICCJCVLLCDFQ-UHFFFAOYSA-N | DTXSID30968220 | dimethyl 2,5-dibromo hexanedioate | 4-02-00-00849 (Beilstein Handbook Reference) | Dimethyl-2,5-Dibromoadipate | Dimethy

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Spécifications

Synonymes

AKOS000280745 | Dimethyl 2,2'-dibromoadipate | AS-18580 | SCHEMBL1415237 | Amgard TOF | HVICCJCVLLCDFQ-UHFFFAOYSA-N | DTXSID30968220 | dimethyl 2,5-dibromo hexanedioate | 4-02-00-00849 (Beilstein Handbook Reference) | Dimethyl-2,5-Dibromoadipate | Dimethy

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Store at 2-8°C,Argon charged

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥97%

Noms et identifiants

Sourires canoniques

COC(=O)C(CCC(C(=O)OC)Br)Br

IUPAC Name

dimethyl 2,5-dibromohexanedioate

InChIKey

HVICCJCVLLCDFQ-UHFFFAOYSA-N

INCHI

1S/C8H12Br2O4/c1-13-7(11)5(9)3-4-6(10)8(12)14-2/h5-6H,3-4H2,1-2H3

Isomères SMILES

COC(=O)C(CCC(C(=O)OC)Br)Br

Poids moléculaire

331.99

Reaxy-Rn

1727129

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1727129&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid 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 ester - Dicarboxylic acid or derivatives - Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organobromide - Organohalogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Alkyl bromide - Organooxygen compound - Alkyl halide - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• 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

Propriétés chimiques et physiques

• Point de fusion (°C): 74-76° C
• Poids moléculaire: 331.990 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 331.908 Da
• Monoisotopic Mass: 329.91 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 186.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1