Methyl 4-bromo-7-methoxybenzo[d][1,3]dioxole-5-carboxylate - ≥97% , CAS No.81474-46-6

CAS: 81474-46-6 Cat. No.: M665098 Molecular Weight: 289.08 EC Number: 675-763-1 PubChem CID: 11449108

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

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

• Canonical Smiles: COC1=C2C(=C(C(=C1)C(=O)OC)Br)OCO2
• IUPAC Name: methyl 4-bromo-7-methoxy-1,3-benzodioxole-5-carboxylate
• InChIKey: LBTTXOWOLNELBG-UHFFFAOYSA-N
• INCHI: 1S/C10H9BrO5/c1-13-6-3-5(10(12)14-2)7(11)9-8(6)15-4-16-9/h3H,4H2,1-2H3
• Isomeric SMILES: COC1=C2C(=C(C(=C1)C(=O)OC)Br)OCO2
• PubChem CID: 11449108
• Molecular Weight: 289.08

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Gallic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives
• Direct Parent: Gallic acid and derivatives
• Alternative Parents: M-methoxybenzoic acids and derivatives 2-halobenzoic acids and derivatives Benzodioxoles Anisoles Alkyl aryl ethers Aryl bromides Vinylogous halides Methyl esters Oxacyclic compounds Monocarboxylic acids and derivatives Acetals Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Gallic acid or derivatives - M-methoxybenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzodioxole - Anisole - Alkyl aryl ether - Aryl bromide - Aryl halide - Vinylogous halide - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Acetal - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organobromide - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as gallic acid and derivatives. These are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.
• 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: 289.080 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 287.963 Da
• Monoisotopic Mass: 287.963 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 272.000
• 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