Dimethyl 4,5-dihydroxyphthalate - ≥95% , CAS No.66323-03-3

CAS: 66323-03-3 Cat. No.: D194464 Formula: C₁₀H₁₀O₆ Molecular Weight: 226.18

GRADE & PURITY ≥95%

Synonyms

dimethyl 4,5-dihydroxyphthalate|66323-03-3|dimethyl 4,5-dihydroxybenzene-1,2-dicarboxylate|20035-53-4|4,5-Bis(hydroxy)phthalic acid dimethyl ester|dimethyl4,5-dihydroxyphthalate|SCHEMBL1441640|DTXSID60349169|MFCD20265697|AKOS022187070|AS-77917|A867483|1,2

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

dimethyl 4,5-dihydroxyphthalate | 66323-03-3 | dimethyl 4,5-dihydroxybenzene-1,2-dicarboxylate | 20035-53-4 | 4,5-Bis(hydroxy)phthalic acid dimethyl ester | dimethyl4,5-dihydroxyphthalate | SCHEMBL1441640 | DTXSID60349169 | MFCD20265697 | AKOS022187070 | AS-77917 | A867483 | 1,2

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

Pubchem Sid

504759737

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504759737

Canonical Smiles

COC(=O)C1=CC(=C(C=C1C(=O)OC)O)O

IUPAC Name

dimethyl 4,5-dihydroxybenzene-1,2-dicarboxylate

InChIKey

FXPCZDQRACWUBW-UHFFFAOYSA-N

INCHI

1S/C10H10O6/c1-15-9(13)5-3-7(11)8(12)4-6(5)10(14)16-2/h3-4,11-12H,1-2H3

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1C(=O)OC)O)O

Molecular Weight

226.18

Reaxy-Rn

2119976

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2119976&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acid esters
          • Level6 p-Hydroxybenzoic acid esters
            • Level7 p-Hydroxybenzoic acid alkyl esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters - p-Hydroxybenzoic acid esters
• Direct Parent: p-Hydroxybenzoic acid alkyl esters
• Alternative Parents: m-Hydroxybenzoic acid esters Hydroxybenzoic acid derivatives Catechols Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Dicarboxylic acids and derivatives Methyl esters Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-hydroxybenzoic acid alkyl ester - M-hydroxybenzoic acid ester - Dihydroxybenzoic acid - Benzoyl - Catechol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl 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: 226.180 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 226.048 Da
• Monoisotopic Mass: 226.048 Da
• Topological Polar Surface Area: 93.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 248.000
• 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