4-[(Ethoxycarbonyl)oxy]-3,5-dimethoxybenzoic acid - ≥95% , CAS No.18780-67-1

CAS: 18780-67-1 Cat. No.: E300082 Peso molecular: 270.24

GRADE & PURITY ≥95%

Synonyms

4-[(ethoxycarbonyl)oxy]-3,5-dimethoxybenzoic acid | 4-[(ethoxycarbonyl)oxy]-3,5-dimethoxy-benzoic acid | SCHEMBL1286210 | VS-08534 | DTXSID80940253 | STL372797 | 4-((Ethoxycarbonyl)oxy)-3,5-dimethoxybenzoic acid | 4-(Ethoxycarbonyl)oxy-3,5-dimethoxybenzoi

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

4-[(ethoxycarbonyl)oxy]-3, 5-dimethoxybenzoic acid | 4-[(ethoxycarbonyl)oxy]-3, 5-dimethoxy-benzoic acid | SCHEMBL1286210 | VS-08534 | DTXSID80940253 | STL372797 | 4-((Ethoxycarbonyl)oxy)-3, 5-dimethoxybenzoic acid | 4-(Ethoxycarbonyl)oxy-3, 5-dimethoxybenzoi

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)OC1=C(C=C(C=C1OC)C(=O)O)OC
• IUPAC Name: 4-ethoxycarbonyloxy-3,5-dimethoxybenzoic acid
• InChIKey: KSIOSIYBQLJZIW-UHFFFAOYSA-N
• INCHI: 1S/C12H14O7/c1-4-18-12(15)19-10-8(16-2)5-7(11(13)14)6-9(10)17-3/h5-6H,4H2,1-3H3,(H,13,14)
• Isómeros SMILES: CCOC(=O)OC1=C(C=C(C=C1OC)C(=O)O)OC
• Peso molecular: 270.24
• Reaxy-Rn: 2156306
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2156306&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Gallic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives
• Direct Parent: Gallic acid and derivatives
• Alternative Parents: M-methoxybenzoic acids and derivatives Dimethoxybenzenes Benzoic acids Phenoxy compounds Benzoyl derivatives Anisoles Alkyl aryl ethers Carbonic acid diesters Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Gallic acid or derivatives - M-methoxybenzoic acid or derivatives - Dimethoxybenzene - M-dimethoxybenzene - Benzoic acid - Methoxybenzene - Anisole - Phenol ether - Benzoyl - Phenoxy compound - Alkyl aryl ether - Carbonic acid diester - Carbonic acid derivative - Ether - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonyl group - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as gallic acid and derivatives. These are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.
• 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

Propiedades químicas y físicas

• Peso molecular: 270.230 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 270.074 Da
• Monoisotopic Mass: 270.074 Da
• Topological Polar Surface Area: 91.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 303.000
• 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