Dimethyl 2,5-dihydroxyterephthalate - ≥98% , CAS No.5870-37-1

CAS: 5870-37-1 Cat. No.: D589576 Molecular Weight: 226.18 EC Number: 807-699-9

GRADE & PURITY ≥98%

Synonyms

Dimethyl 2,5-dihydroxybenzene-1,4-dicarboxylate | 1,4-Benzenedicarboxylic acid, 2,5-dihydroxy-, dimethyl ester | 1,4-dimethyl 2,5-dihydroxybenzene-1,4-dicarboxylate | dimethyl 2,5-dihydroxyterephthalate | SCHEMBL1109633 | WABMHCVYKWKAAH-UHFFFAOYSA-N | 587

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

Dimethyl 2, 5-dihydroxybenzene-1, 4-dicarboxylate | 1, 4-Benzenedicarboxylic acid, 2, 5-dihydroxy-, dimethyl ester | 1, 4-dimethyl 2, 5-dihydroxybenzene-1, 4-dicarboxylate | dimethyl 2, 5-dihydroxyterephthalate | SCHEMBL1109633 | WABMHCVYKWKAAH-UHFFFAOYSA-N | 587

Specifications & Purity

≥98%

Storage

Protected from light, Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504760230
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760230
• Canonical Smiles: COC(=O)C1=CC(=C(C=C1O)C(=O)OC)O
• IUPAC Name: dimethyl 2,5-dihydroxybenzene-1,4-dicarboxylate
• InChIKey: WABMHCVYKWKAAH-UHFFFAOYSA-N
• INCHI: 1S/C10H10O6/c1-15-9(13)5-3-8(12)6(4-7(5)11)10(14)16-2/h3-4,11-12H,1-2H3
• Isomeric SMILES: COC(=O)C1=CC(=C(C=C1O)C(=O)OC)O
• Molecular Weight: 226.18
• Reaxy-Rn: 2123931
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2123931&ln=

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 p-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: p-Phthalate esters
• Alternative Parents: P-phthalic acid and derivatives o-Hydroxybenzoic acid esters m-Hydroxybenzoic acid esters Salicylic acid and derivatives Hydroquinones Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Dicarboxylic acids and derivatives Vinylogous acids Methyl esters Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Para-phthalic acid ester - Para_phthalic_acid - M-hydroxybenzoic acid ester - O-hydroxybenzoic acid ester - Dihydroxybenzoic acid - Benzoate ester - Salicylic acid or derivatives - Benzoyl - Hydroquinone - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Dicarboxylic acid or derivatives - Vinylogous acid - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-phthalate esters. These are ester derivatives of p-phthalic acids, which are based on a benzene 1,4-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: 226.180 g/mol
• XLogP3: 2.000
• 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