Diethyl 2-bromo-5-chloroterephthalate - ≥97% , CAS No.340148-60-9

CAS: 340148-60-9 Cat. No.: D1312708 Molecular Weight: 335.58

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CC(=C(C=C1Br)C(=O)OCC)Cl
• IUPAC Name: diethyl 2-bromo-5-chlorobenzene-1,4-dicarboxylate
• InChIKey: UAEJDZNOMOQBMF-UHFFFAOYSA-N
• INCHI: 1S/C12H12BrClO4/c1-3-17-11(15)7-6-10(14)8(5-9(7)13)12(16)18-4-2/h5-6H,3-4H2,1-2H3
• Molecular Weight: 335.58

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Phthalic acid and derivatives
          • Level6 Phthalate esters
            • Level7 p-Phthalate esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Phthalic acid and derivatives - Phthalate esters
• Direct Parent: p-Phthalate esters
• Alternative Parents: P-phthalic acid and derivatives 2-halobenzoic acids and derivatives 3-halobenzoic acids and derivatives Benzoic acid esters Benzoyl derivatives Bromobenzenes Chlorobenzenes Aryl chlorides Aryl bromides Vinylogous halides Carboxylic acid esters Organooxygen compounds Organobromides Organochlorides Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Para-phthalic acid ester - Para_phthalic_acid - Benzoate ester - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoyl - Bromobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl bromide - Aryl halide - Vinylogous halide - Carboxylic acid ester - Carboxylic acid derivative - Organochloride - Organobromide - Organohalogen compound - Organic oxide - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-phthalate esters. These are ester derivatives of p-phthalic acids, which are based on a benzene 1,4-dicarboxylic acid skeleton.
• 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: 335.580 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 333.961 Da
• Monoisotopic Mass: 333.961 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 310.000
• 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