Dimethyl 4-Hydroxyisophthalate - ≥97%(GC) , CAS No.5985-24-0

CAS: 5985-24-0 Cat. No.: D137637 分子式: C₁₀H₁₀O₅ 分子量: 210.19 Beilstein Registry Number: 10(4)2093 EC番号: 227-803-0

グレード＆純度 ≥97%(GC)

Synonyms

EINECS 227-803-0 | NSC-51803 | CCG-266647 | 4-HYDROXYISOPHTHALIC ACID DIMETHYL ESTER [MI] | AKOS001039205 | NSC 109108 | 4-Hydroxy isophthalic acid dimethyl ester | 1,3-Benzenedicarboxylic acid, 4-hydroxy-, 1,3-dimethyl ester | 1,3-Benzenedicarboxylic aci

Storage

Room temperature

Shipped In

Normal

仕様

同義語

EINECS 227-803-0 | NSC-51803 | CCG-266647 | 4-HYDROXYISOPHTHALIC ACID DIMETHYL ESTER [MI] | AKOS001039205 | NSC 109108 | 4-Hydroxy isophthalic acid dimethyl ester | 1,3-Benzenedicarboxylic acid, 4-hydroxy-, 1,3-dimethyl ester | 1,3-Benzenedicarboxylic aci

仕様と純度

≥97%(GC)

保管条件

Room temperature

入荷

Normal

純度

≥97%(GC)

名前と識別子

パブケム・シド

488185815

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488185815

カノニカル・スマイル

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

異性体SMILES

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

分子量

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
    • 分類 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
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 溶解度: Soluble in ethanol, and acetone. Insoluble in water.
• 融点（°C）: 95.0 - 99.0 °C
• 分子量: 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

よくある質問

What is the purity of this product, and how is it determined?

This product is supplied at ≥97% purity, determined by gas chromatography (GC). 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 5985-24-0, the molecular formula is C10H10O5, and the molecular weight is 210.19 g/mol. InChIKey ALBUJVBOIXVVLS-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.