Diethyl bromomalonate - ≥85%(GC) , CAS No.685-87-0

CAS: 685-87-0 Cat. No.: D139176 Formule: BrCH(CO₂CH₂CH₃)₂ Poids moléculaire: 239.06 Beilstein Registry Number: 509768 Numéro CE: 211-683-1

GRADE & PURITY ≥85%(GC)

Synonyms

B1205 | EINECS 211-683-1 | Propanedioic acid, bromo-, diethyl ester | BR1275 | InChI=1/C7H11BrO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H | 2-bromo-propanedioic acid diethyl ester | Malonic acid, bromo-, diethyl ester | NSC1985 | NSC-1985 | FT-0624777 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

B1205 | EINECS 211-683-1 | Propanedioic acid, bromo-, diethyl ester | BR1275 | InChI=1/C7H11BrO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H | 2-bromo-propanedioic acid diethyl ester | Malonic acid, bromo-, diethyl ester | NSC1985 | NSC-1985 | FT-0624777 |

Spécifications et pureté

≥85%(GC)

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥85%(GC)

Noms et identifiants

• Pubchem Sid: 488184373
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184373
• Sourires canoniques: CCOC(=O)C(C(=O)OCC)Br
• IUPAC Name: diethyl 2-bromopropanedioate
• InChIKey: FNJVDWXUKLTFFL-UHFFFAOYSA-N
• INCHI: 1S/C7H11BrO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H3
• Isomères SMILES: CCOC(=O)C(C(=O)OCC)Br
• WGK Allemagne: 3
• Poids moléculaire: 239.06
• Beilstein: 509768
• Reaxy-Rn: 509768
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=509768&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: 1,3-dicarbonyl compounds Alpha-halocarboxylic acid derivatives Carboxylic acid esters Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 1,3-dicarbonyl compound - Dicarboxylic acid or derivatives - Alpha-halocarboxylic acid or derivatives - Alpha-halocarboxylic acid derivative - Carboxylic acid ester - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl bromide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
• 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

• Indice de réfraction: 1.455
• Point d'éclair (°F): 111℃
• Point d'éclair (°C): 111 °C
• Point d'ébullition (°C): 235 °C
• Point de fusion (°C): 233-235℃
• Poids moléculaire: 239.060 g/mol
• XLogP3: 1.800
• 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: 151.000
• 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

Foire aux questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥85% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 685-87-0, the molecular formula is C7H11BrO4, and the molecular weight is 239.06 g/mol. InChIKey FNJVDWXUKLTFFL-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.