Diethyl 2-(2-bromobenzyl)malonate - ≥95% , CAS No.66192-11-8

CAS: 66192-11-8 Cat. No.: D992046 Molecular Weight: 329.190

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(CC1=CC=CC=C1Br)C(=O)OCC
• IUPAC Name: diethyl 2-[(2-bromophenyl)methyl]propanedioate
• InChIKey: GTTUKNWHBBEELY-UHFFFAOYSA-N
• INCHI: 1S/C14H17BrO4/c1-3-18-13(16)11(14(17)19-4-2)9-10-7-5-6-8-12(10)15/h5-8,11H,3-4,9H2,1-2H3
• Molecular Weight: 329.190

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromobenzenes
• Alternative Parents: Fatty acid esters Dicarboxylic acids and derivatives Aryl bromides 1,3-dicarbonyl compounds Carboxylic acid esters Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromobenzene - Fatty acid ester - Aryl bromide - Aryl halide - Dicarboxylic acid or derivatives - 1,3-dicarbonyl compound - Fatty acyl - Carboxylic acid ester - Carboxylic acid derivative - Organohalogen compound - Organic oxide - Organobromide - Organooxygen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom attached to a benzene ring.
• 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

Chemical and Physical Properties

• Molecular Weight: 329.190 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 328.031 Da
• Monoisotopic Mass: 328.031 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 288.000
• 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