2-Hydroxyethyl Methyl Terephthalate - ≥97%(HPLC) , CAS No.3645-00-9

CAS: 3645-00-9 Cat. No.: H156919 Summenformel: C₁₁H₁₂O₅ Molekulargewicht: 224.21

GRADE & PURITY ≥97%(HPLC)

Synonyms

Terephthalic Acid 2-Hydroxyethyl Methyl Ester

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

Terephthalic Acid 2-Hydroxyethyl Methyl Ester

Spezifikationen & Reinheit

≥97%(HPLC)

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%(HPLC)

Namen und Kennungen

Pubchem Sid

488185387

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488185387

Kanonisches Lächeln

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

IUPAC Name

4-O-(2-hydroxyethyl) 1-O-methyl benzene-1,4-dicarboxylate

InChIKey

DJQMYWWZWUOCBQ-UHFFFAOYSA-N

INCHI

1S/C11H12O5/c1-15-10(13)8-2-4-9(5-3-8)11(14)16-7-6-12/h2-5,12H,6-7H2,1H3

Isomere SMILES

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

Molekulargewicht

224.21

Reaxy-Rn

2055075

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2055075&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Ebene5 Phthalic acid and derivatives
          • Ebene6 Phthalate esters
            • Ebene7 p-Phthalate esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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 Benzoic acid esters Benzoyl derivatives Dicarboxylic acids and derivatives Methyl esters Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Para-phthalic acid ester - Para_phthalic_acid - Benzoate ester - Benzoyl - Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 81.0 - 84.0 °C
• Molekulargewicht: 224.210 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 224.068 Da
• Monoisotopic Mass: 224.068 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 243.000
• 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