GRADE & PURITY ≥97%

Synonyms

DiMethyl 5-BroMoMethyl-1,3-Benzene-Dicarboxylate

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

DiMethyl 5-BroMoMethyl-1, 3-Benzene-Dicarboxylate

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488198954
• Canonical Smiles: COC(=O)C1=CC(=CC(=C1)CBr)C(=O)OC
• IUPAC Name: dimethyl 5-(bromomethyl)benzene-1,3-dicarboxylate
• InChIKey: SVXVCUVXGMLDJC-UHFFFAOYSA-N
• INCHI: 1S/C11H11BrO4/c1-15-10(13)8-3-7(6-12)4-9(5-8)11(14)16-2/h3-5H,6H2,1-2H3
• Isomeric SMILES: COC(=O)C1=CC(=CC(=C1)CBr)C(=O)OC
• Molecular Weight: 287.1
• Reaxy-Rn: 5814178
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5814178&ln=

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 m-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: m-Phthalate esters
• Alternative Parents: M-phthalic acid and derivatives Benzoic acid esters Benzyl bromides Benzoyl derivatives Methyl esters Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Meta-phthalic acid ester - Meta_phthalic_acid - Benzoate ester - Benzoyl - Benzyl bromide - Benzyl halide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxide - Alkyl bromide - Organic oxygen compound - Alkyl halide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as m-phthalate esters. These are ester derivatives of m-phthalic acids, which are based on a benzene 1,3-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: 287.110 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 285.984 Da
• Monoisotopic Mass: 285.984 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 243.000
• 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