3,4,5-Trimethoxybenzoic Anhydride - ≥95% , CAS No.1719-88-6

CAS: 1719-88-6 Cat. No.: T161590 Molecular Weight: 406.39 EC Number: 217-010-8 PubChem CID: 74398

GRADE & PURITY ≥95%

Synonyms

3,4,5-Trimethoxyphenyl anhydride # | UNII-QFG37BUS5X | A881898 | 3,4,5-TrimethoxybenzoicAnhydride | Benzoic acid, 3,4,5-trimethoxy-, anhydride | D92450 | SCHEMBL8148063 | DTXSID40169185 | (3,4,5-trimethoxybenzoyl) 3,4,5-trimethoxybenzoate | QFG37BUS5X | M

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

3, 4, 5-Trimethoxyphenyl anhydride # | UNII-QFG37BUS5X | A881898 | 3, 4, 5-TrimethoxybenzoicAnhydride | Benzoic acid, 3, 4, 5-trimethoxy-, anhydride | D92450 | SCHEMBL8148063 | DTXSID40169185 | (3, 4, 5-trimethoxybenzoyl) 3, 4, 5-trimethoxybenzoate | QFG37BUS5X | M

Specifications & Purity

≥95%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504754810
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754810
• Canonical Smiles: COC1=CC(=CC(=C1OC)OC)C(=O)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC
• IUPAC Name: (3,4,5-trimethoxybenzoyl) 3,4,5-trimethoxybenzoate
• InChIKey: LQJFTZJNDJDCKV-UHFFFAOYSA-N
• INCHI: 1S/C20H22O9/c1-23-13-7-11(8-14(24-2)17(13)27-5)19(21)29-20(22)12-9-15(25-3)18(28-6)16(10-12)26-4/h7-10H,1-6H3
• Isomeric SMILES: COC1=CC(=CC(=C1OC)OC)C(=O)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC
• PubChem CID: 74398
• Molecular Weight: 406.39
• Reaxy-Rn: 2189999

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives
• Direct Parent: Gallic acid and derivatives
• Alternative Parents: P-methoxybenzoic acids and derivatives M-methoxybenzoic acids and derivatives Benzyloxycarbonyls Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Dicarboxylic acids and derivatives Carboxylic acid anhydrides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Gallic acid or derivatives - M-methoxybenzoic acid or derivatives - P-methoxybenzoic acid or derivatives - Benzyloxycarbonyl - Methoxybenzene - Phenol ether - Phenoxy compound - Benzoyl - Anisole - Alkyl aryl ether - Dicarboxylic acid or derivatives - Carboxylic acid anhydride - Ether - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Melt Point(°C): 159 °C
• Molecular Weight: 406.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 10
• Exact Mass: 406.126 Da
• Monoisotopic Mass: 406.126 Da
• Topological Polar Surface Area: 98.800 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 466.000
• 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