2,4-Dichloro-6-methoxybenzoic acid , CAS No.94294-09-4

CAS: 94294-09-4 Cat. No.: D930162 Molecular Weight: 221.030

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C(=CC(=C1)Cl)Cl)C(=O)O
• IUPAC Name: 2,4-dichloro-6-methoxybenzoic acid
• InChIKey: SZLIBSRWMLMNIJ-UHFFFAOYSA-N
• INCHI: 1S/C8H6Cl2O3/c1-13-6-3-4(9)2-5(10)7(6)8(11)12/h2-3H,1H3,(H,11,12)
• Molecular Weight: 221.030

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: Dichlorobenzoic acids 2-halobenzoic acids 4-halobenzoic acids Halobenzoic acids 1-carboxy-2-haloaromatic compounds Phenoxy compounds Anisoles Benzoyl derivatives Dichlorobenzenes Methoxybenzenes Alkyl aryl ethers Aryl chlorides Vinylogous halides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2,4-dichlorobenzoic acid - O-methoxybenzoic acid or derivatives - 2-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Halobenzoic acid - 4-halobenzoic acid - 2-halobenzoic acid - Benzoic acid - 1,3-dichlorobenzene - Phenoxy compound - Benzoyl - Anisole - Phenol ether - 1-carboxy-2-haloaromatic compound - Methoxybenzene - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl halide - Aryl chloride - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - 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 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: 221.030 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 219.969 Da
• Monoisotopic Mass: 219.969 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 198.000
• 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