5-Bromo-4-formyl-2-methoxyphenyl benzoate , CAS No.486994-01-8

CAS: 486994-01-8 Cat. No.: B1301741 Molecular Weight: 335.15

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C(=C1)C=O)Br)OC(=O)C2=CC=CC=C2
• IUPAC Name: (5-bromo-4-formyl-2-methoxyphenyl) benzoate
• InChIKey: UHFPZIFKHUTALX-UHFFFAOYSA-N
• INCHI: 1S/C15H11BrO4/c1-19-13-7-11(9-17)12(16)8-14(13)20-15(18)10-5-3-2-4-6-10/h2-9H,1H3
• Molecular Weight: 335.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Depsides and depsidones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Depsides and depsidones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Depsides and depsidones
• Alternative Parents: Phenol esters Benzoic acid esters Phenoxy compounds Anisoles Methoxybenzenes Benzoyl derivatives Benzaldehydes Alkyl aryl ethers Bromobenzenes Aryl bromides Vinylogous halides Carboxylic acid esters Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organobromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Depside backbone - Benzoate ester - Phenol ester - Benzoic acid or derivatives - Phenoxy compound - Anisole - Benzaldehyde - Methoxybenzene - Phenol ether - Benzoyl - Alkyl aryl ether - Aryl-aldehyde - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Vinylogous halide - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organobromide - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aldehyde - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
• 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: 335.150 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 333.984 Da
• Monoisotopic Mass: 333.984 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 341.000
• 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