5-Chlorovanillic acid - technical grade, ≥90% , CAS No.62936-23-6

CAS: 62936-23-6 Cat. No.: C139113 Molecular Weight: 202.6 EC Number: 263-766-7

GRADE & PURITY Technical grade, ≥90%

Synonyms

3-chloro-4-hydroxy-5-methoxy Benzoic acid | EN300-14822 | FS-4144 | AC-28568 | 3-CHLORO-4-HYDROXY-5-METHOXYBENZOIC ACID | NSC45930 | NSC-45930 | EINECS 263-766-7 | 5-Chlorovanilic acid; 5-Chloro-4-hydroxy-3-methoxybenzoic acid | A868309 | SY106386 | SCHEM

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-chloro-4-hydroxy-5-methoxy Benzoic acid | EN300-14822 | FS-4144 | AC-28568 | 3-CHLORO-4-HYDROXY-5-METHOXYBENZOIC ACID | NSC45930 | NSC-45930 | EINECS 263-766-7 | 5-Chlorovanilic acid; 5-Chloro-4-hydroxy-3-methoxybenzoic acid | A868309 | SY106386 | SCHEM

Specifications & Purity

technical grade, ≥90%

Storage

Room temperature

Shipped In

Normal

Grade

Technical grade

Purity

≥90%

Names and Identifiers

• Canonical Smiles: COC1=C(C(=CC(=C1)C(=O)O)Cl)O
• IUPAC Name: 3-chloro-4-hydroxy-5-methoxybenzoic acid
• InChIKey: XBRYEHVBBMSSCG-UHFFFAOYSA-N
• INCHI: 1S/C8H7ClO4/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,10H,1H3,(H,11,12)
• Isomeric SMILES: COC1=C(C(=CC(=C1)C(=O)O)Cl)O
• Molecular Weight: 202.6
• Reaxy-Rn: 2648897
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2648897&ln=

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 M-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: M-methoxybenzoic acids and derivatives
• Alternative Parents: 3-halobenzoic acids Methoxyphenols Hydroxybenzoic acid derivatives Halobenzoic acids Benzoic acids Phenoxy compounds O-chlorophenols Anisoles Methoxybenzenes Benzoyl derivatives Alkyl aryl ethers Chlorobenzenes Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-methoxybenzoic acid or derivatives - Hydroxybenzoic acid - Methoxyphenol - 3-halobenzoic acid or derivatives - Halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid or derivatives - Benzoic acid - 2-halophenol - Phenoxy compound - Anisole - 2-chlorophenol - Benzoyl - Phenol ether - Methoxybenzene - Halobenzene - Chlorobenzene - Phenol - Alkyl aryl ether - Aryl chloride - Aryl halide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Ether - Organohalogen compound - Organochloride - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 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: 202.590 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 202.003 Da
• Monoisotopic Mass: 202.003 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 197.000
• 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

References

1. Siwen Li, Hongyan Zhu, Songtao Li, Rasmané SEMDE, Hongbo Teng, Mengqi Shi, Liang Huang, Xinru Lou, Beining Jia, Yan Zhao.  (2025)  Protocatechuic Acid improves Alzheimer's disease by regulating the cholinergic synaptic signaling pathway.  CHEMISTRY & BIODIVERSITY,      [PMID:39776239] [10.1002/cbdv.202402771]