Methyl 3-bromo-2,5-dimethoxybenzoate , CAS No.204849-21-8

CAS: 204849-21-8 Cat. No.: M1002805 Molecular Weight: 275.100 EC Number: 857-658-4

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC(=C(C(=C1)Br)OC)C(=O)OC
• IUPAC Name: methyl 3-bromo-2,5-dimethoxybenzoate
• InChIKey: ACAWWZKFZMGWPT-UHFFFAOYSA-N
• INCHI: 1S/C10H11BrO4/c1-13-6-4-7(10(12)15-3)9(14-2)8(11)5-6/h4-5H,1-3H3
• Molecular Weight: 275.100

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 O-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: O-methoxybenzoic acids and derivatives
• Alternative Parents: M-methoxybenzoic acids and derivatives Dimethoxybenzenes Benzoic acid esters 3-halobenzoic acids and derivatives Phenoxy compounds Benzoyl derivatives Anisoles Bromobenzenes Alkyl aryl ethers Aryl bromides Methyl esters Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-methoxybenzoic acid or derivatives - O-methoxybenzoic acid or derivatives - Benzoate ester - P-dimethoxybenzene - Dimethoxybenzene - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Phenoxy compound - Anisole - Benzoyl - Methoxybenzene - Phenol ether - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl halide - Aryl bromide - Methyl ester - Carboxylic acid ester - Ether - Carboxylic acid derivative - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organohalogen compound - Organobromide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy group.
• 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: 275.100 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 273.984 Da
• Monoisotopic Mass: 273.984 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 221.000
• 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