Benzoic acid, 2-chloro-, 4-formyl-2-methoxyphenyl ester , CAS No.321726-59-4

CAS: 321726-59-4 Cat. No.: B1352369 Molecular Weight: 290.71 PubChem CID: 766127

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)C=O)OC(=O)C2=CC=CC=C2Cl
• IUPAC Name: (4-formyl-2-methoxyphenyl) 2-chlorobenzoate
• InChIKey: PXMDYNSNBXIDHA-UHFFFAOYSA-N
• INCHI: 1S/C15H11ClO4/c1-19-14-8-10(9-17)6-7-13(14)20-15(18)11-4-2-3-5-12(11)16/h2-9H,1H3
• Isomeric SMILES: COC1=C(C=CC(=C1)C=O)OC(=O)C2=CC=CC=C2Cl
• PubChem CID: 766127
• Molecular Weight: 290.71

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: 2-halobenzoic acids and derivatives Phenol esters Benzoic acid esters Phenoxy compounds Anisoles Benzaldehydes Methoxybenzenes Benzoyl derivatives Alkyl aryl ethers Chlorobenzenes Aryl chlorides Vinylogous halides Carboxylic acid esters Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organochlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Depside backbone - Benzoate ester - Phenol ester - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoic acid or derivatives - Anisole - Benzaldehyde - Methoxybenzene - Phenoxy compound - Phenol ether - Benzoyl - Alkyl aryl ether - Aryl-aldehyde - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Vinylogous halide - Carboxylic acid ester - Ether - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Aldehyde - Organooxygen compound - Organic oxygen compound - Organohalogen compound - Organochloride - 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: 290.700 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 290.035 Da
• Monoisotopic Mass: 290.035 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 347.000
• 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