Dimethyl 4-Hydroxyisophthalate - 10mM in DMSO , CAS No.5985-24-0

CAS: 5985-24-0 Cat. No.: D424978 Molecular Weight: 210.19 Beilstein Registry Number: 10(4)2093 EC Number: 227-803-0

GRADE & PURITY 10mM in DMSO

Synonyms

Dimethyl 4-hydroxyisophthalate|5985-24-0|4-Hydroxyisophthalic acid dimethyl ester|4-Hydroxy-isophthalic acid dimethyl ester|1,3-Benzenedicarboxylic acid, 4-hydroxy-, dimethyl ester|dimethyl 4-hydroxybenzene-1,3-dicarboxylate|Dimetghyl 4-Hydroxyisophthalat

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

Dimethyl 4-hydroxyisophthalate | 5985-24-0 | 4-Hydroxyisophthalic acid dimethyl ester | 4-Hydroxy-isophthalic acid dimethyl ester | 1, 3-Benzenedicarboxylic acid, 4-hydroxy-, dimethyl ester | dimethyl 4-hydroxybenzene-1, 3-dicarboxylate | Dimetghyl 4-Hydroxyisophthalat

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC(=C(C=C1)O)C(=O)OC
• IUPAC Name: dimethyl 4-hydroxybenzene-1,3-dicarboxylate
• InChIKey: ALBUJVBOIXVVLS-UHFFFAOYSA-N
• INCHI: 1S/C10H10O5/c1-14-9(12)6-3-4-8(11)7(5-6)10(13)15-2/h3-5,11H,1-2H3
• Isomeric SMILES: COC(=O)C1=CC(=C(C=C1)O)C(=O)OC
• Molecular Weight: 210.19
• Beilstein: 10(4)2093
• Reaxy-Rn: 2116336
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2116336&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 p-Hydroxybenzoic acid alkyl esters o-Hydroxybenzoic acid esters Salicylic acid and derivatives 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: Meta-phthalic acid ester - Meta_phthalic_acid - P-hydroxybenzoic acid alkyl ester - P-hydroxybenzoic acid ester - O-hydroxybenzoic acid ester - Benzoate ester - Salicylic acid or derivatives - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Dicarboxylic acid or derivatives - Vinylogous acid - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen 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

• Melt Point(°C): 95.0 - 99.0 °C
• Molecular Weight: 210.180 g/mol
• XLogP3: 2.200
• 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: 250.000
• 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