GRADE & PURITY ≥97%

Synonyms

1,4-Benzodioxan-2-carboxylic acid, ethyl ester | EN300-04010 | Ethyl 1,4-benzodioxane-2-carboxylate | racemic mandelonitrile | Ethyl1,4-Benzodioxan-2-carboxylate | 2,3-Dihydro-1,4-benzodioxin-2-carboxylic acid ethyl ester | 2,3-Dihydro-benzo[1,4]dioxine-2

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1, 4-Benzodioxan-2-carboxylic acid, ethyl ester | EN300-04010 | Ethyl 1, 4-benzodioxane-2-carboxylate | racemic mandelonitrile | Ethyl1, 4-Benzodioxan-2-carboxylate | 2, 3-Dihydro-1, 4-benzodioxin-2-carboxylic acid ethyl ester | 2, 3-Dihydro-benzo[1, 4]dioxine-2

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488188237
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188237
• Canonical Smiles: CCOC(=O)C1COC2=CC=CC=C2O1
• IUPAC Name: ethyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate
• InChIKey: DDIGEMWIKJMEIU-UHFFFAOYSA-N
• INCHI: 1S/C11H12O4/c1-2-13-11(12)10-7-14-8-5-3-4-6-9(8)15-10/h3-6,10H,2,7H2,1H3
• Isomeric SMILES: CCOC(=O)C1COC2=CC=CC=C2O1
• Molecular Weight: 208.21
• Reaxy-Rn: 214459
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=214459&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxanes
      • Subclass Benzo-1,4-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxanes
• Subclass: Benzo-1,4-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzo-1,4-dioxanes
• Alternative Parents: Alkyl aryl ethers Para dioxins Benzenoids Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - Alkyl aryl ether - Benzenoid - Para-dioxin - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane ring.
• 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

• Refractive Index: 1.52
• Boil Point(°C): 115°C/0.2mmHg(lit.)
• Molecular Weight: 208.210 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 208.074 Da
• Monoisotopic Mass: 208.074 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 229.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1