2-Hydroxy-5-(methoxycarbonyl)benzoic acid - ≥97% , CAS No.79128-78-2

CAS: 79128-78-2 Cat. No.: H691024 Molecular Weight: 196.16 EC Number: 154-023-7 PubChem CID: 12717060

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC(=C(C=C1)O)C(=O)O
• IUPAC Name: 2-hydroxy-5-methoxycarbonylbenzoic acid
• InChIKey: LIQLYTSJSBMCAH-UHFFFAOYSA-N
• INCHI: 1S/C9H8O5/c1-14-9(13)5-2-3-7(10)6(4-5)8(11)12/h2-4,10H,1H3,(H,11,12)
• Isomeric SMILES: COC(=O)C1=CC(=C(C=C1)O)C(=O)O
• PubChem CID: 12717060
• Molecular Weight: 196.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Phthalic acid and derivatives
          • Level6 Phthalate esters
            • Level7 m-Phthalate esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Phthalic acid and derivatives - Phthalate esters
• Direct Parent: m-Phthalate esters
• Alternative Parents: M-phthalic acid and derivatives p-Hydroxybenzoic acid alkyl esters Salicylic acids Benzoic acids Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Methyl esters Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Meta-phthalic acid ester - Meta_phthalic_acid - P-hydroxybenzoic acid alkyl ester - P-hydroxybenzoic acid ester - Benzoate ester - Salicylic acid - Salicylic acid or derivatives - Hydroxybenzoic acid - Benzoic acid - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Vinylogous acid - Methyl ester - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as m-phthalate esters. These are ester derivatives of m-phthalic acids, which are based on a benzene 1,3-dicarboxylic acid skeleton.
• 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: 196.160 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 196.037 Da
• Monoisotopic Mass: 196.037 Da
• Topological Polar Surface Area: 83.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 237.000
• 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