Ethyl 2-chloro-3,4-dimethoxybenzoate , CAS No.175136-04-6

CAS: 175136-04-6 Cat. No.: E1356044 Molecular Weight: 244.67

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(C(=C(C=C1)OC)OC)Cl
• IUPAC Name: ethyl 2-chloro-3,4-dimethoxybenzoate
• InChIKey: AXNMDQHZRJDVRG-UHFFFAOYSA-N
• INCHI: 1S/C11H13ClO4/c1-4-16-11(13)7-5-6-8(14-2)10(15-3)9(7)12/h5-6H,4H2,1-3H3
• Molecular Weight: 244.67

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 P-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: P-methoxybenzoic acids and derivatives
• Alternative Parents: M-methoxybenzoic acids and derivatives 2-halobenzoic acids and derivatives Benzoic acid esters Dimethoxybenzenes Anisoles Benzoyl derivatives Phenoxy compounds Chlorobenzenes Alkyl aryl ethers Aryl chlorides Vinylogous halides Carboxylic acid esters Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organochlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-methoxybenzoic acid or derivatives - P-methoxybenzoic acid or derivatives - Benzoate ester - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Dimethoxybenzene - O-dimethoxybenzene - Phenoxy compound - Phenol ether - Benzoyl - Methoxybenzene - Anisole - Halobenzene - Alkyl aryl ether - Chlorobenzene - Aryl halide - Aryl chloride - Vinylogous halide - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Organohalogen compound - Organochloride - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 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: 244.670 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 244.05 Da
• Monoisotopic Mass: 244.05 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 234.000
• 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