5-carboxyvanillin - ≥96% , CAS No.3507-08-2

CAS: 3507-08-2 Cat. No.: C478988 Molecular Weight: 196.16 EC Number: 222-504-1

GRADE & PURITY ≥96%

Synonyms

3-Methoxy-4-hydroxy-5-carboxybenzaldehyde | 5-Formyl-3-methoxysalicylic acid | Benzoic acid, 5-formyl-2-hydroxy-3-methoxy- | AKOS006281038 | 5-Formyl-o-vanillic acid | Isophthalaldehydic acid, 6-hydroxy-5-methoxy- | 5-(chloromethyl)-2-methylpyrimid | DTXS

Storage

Room temperature

Specifications

Synonyms

3-Methoxy-4-hydroxy-5-carboxybenzaldehyde | 5-Formyl-3-methoxysalicylic acid | Benzoic acid, 5-formyl-2-hydroxy-3-methoxy- | AKOS006281038 | 5-Formyl-o-vanillic acid | Isophthalaldehydic acid, 6-hydroxy-5-methoxy- | 5-(chloromethyl)-2-methylpyrimid | DTXS

Specifications & Purity

≥96%

Storage

Room temperature

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488185367
• Canonical Smiles: COC1=CC(=CC(=C1O)C(=O)O)C=O
• IUPAC Name: 5-formyl-2-hydroxy-3-methoxybenzoic acid
• InChIKey: YFDQSVBNFNFXGF-UHFFFAOYSA-N
• INCHI: 1S/C9H8O5/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13/h2-4,11H,1H3,(H,12,13)
• Isomeric SMILES: COC1=CC(=CC(=C1O)C(=O)O)C=O
• Molecular Weight: 196.16
• Reaxy-Rn: 2214528
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2214528&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: Salicylic acids Methoxyphenols Hydroxybenzaldehydes Benzoic acids Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Vinylogous acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-methoxybenzoic acid or derivatives - Hydroxybenzoic acid - Salicylic acid - Salicylic acid or derivatives - Methoxyphenol - Benzoic acid - Hydroxybenzaldehyde - Phenoxy compound - Anisole - Benzaldehyde - Methoxybenzene - Benzoyl - Phenol ether - Alkyl aryl ether - Aryl-aldehyde - Phenol - Vinylogous acid - Ether - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Aldehyde - 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-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

• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Molecular Weight: 196.160 g/mol
• XLogP3: 1.400
• 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: 227.000
• 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