Dimethyl 5-hydroxyisophthalate - ≥98% , CAS No.13036-02-7

CAS: 13036-02-7 Cat. No.: D123158 Formula: C₁₀H₁₀O₅ Molecular Weight: 210.18 Beilstein Registry Number: 2650120 EC Number: 235-899-0

GRADE & PURITY ≥98%

Synonyms

EINECS 235-899-0 | 5-hydroxyisophthalic acid dimethylester | Dimethyl 5-hydroxybenzene-1,3-dicarboxylate | InChI=1/C10H10O5/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5,11H,1-2H | J-200094 | DTXSID8065329 | 1,3-Benzenedicarboxylic acid, 5-hydroxy-, dimethy

Storage

Room temperature

Shipped In

Normal

Overview

Dimethyl 5-hydroxyisophthalate undergoes a base-catalyzed nucleophilic oxirane ring-opening addition reaction with allyl glycidyl ether, to afford 5-substituted derivatives of isophthalic acid. Influence of third component, i.e. a series of 1,ω-alkanediols on the copolymerization reaction of dimethyl 5-hydroxyisophthalate with poly(ethylene glycol) has been studied. Lipase-catalyzed condensation polymerization of dimethyl 5-hydroxyisophthalate with polyethylene glycol is reported.
Novel building block derived from dimethyl 5-hydroxyisophthalate was used to prepare sterically crowded polyether dendrons, via O-allylation/Claisen rearrangement reactions. Dimethyl 5-hydroxyisophthalate may be used in the preparation of: · bis(phebox) derivative of the cyclophosphazene · 5-{2-[2-(2-methoxyethoxy)ethoxy]ethoxy}benzene-1,3-dicarboxylic acid dimethyl ester · fullerene derivative bearing a triethylene glycol-type polar head group

Specifications

Synonyms

EINECS 235-899-0 | 5-hydroxyisophthalic acid dimethylester | Dimethyl 5-hydroxybenzene-1,3-dicarboxylate | InChI=1/C10H10O5/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5,11H,1-2H | J-200094 | DTXSID8065329 | 1,3-Benzenedicarboxylic acid, 5-hydroxy-, dimethy

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

488186145

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488186145

Canonical Smiles

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

IUPAC Name

dimethyl 5-hydroxybenzene-1,3-dicarboxylate

InChIKey

DOSDTCPDBPRFHQ-UHFFFAOYSA-N

INCHI

1S/C10H10O5/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5,11H,1-2H3

Isomeric SMILES

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

WGK Germany

3

Molecular Weight

210.18

Beilstein

2650120

Reaxy-Rn

2650120

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2650120&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 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 m-Hydroxybenzoic acid esters Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Dicarboxylic acids and derivatives Methyl esters Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Meta-phthalic acid ester - Meta_phthalic_acid - M-hydroxybenzoic acid ester - Benzoate ester - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - 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

• Solubility: Soluble in water.
• x_melt_point_char: 163.0-167.0°C
• Molecular Weight: 210.180 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 210.053 Da
• Monoisotopic Mass: 210.053 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 226.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 13036-02-7, the molecular formula is C10H10O5, and the molecular weight is 210.18 g/mol. InChIKey DOSDTCPDBPRFHQ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.