Ethyl 1,4-Benzodioxane-2-carboxylate - ≥97% , CAS No.4739-94-0

CAS: 4739-94-0 Cat. No.: E156096 Formula: C₁₁H₁₂O₄ Peso molecolare: 208.21 Numero EC: 625-587-6

QUALITÀ & PUREZZA ≥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

Specifiche

Sinonimi

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

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥97%

Nomi e identificatori

Pubchem Sid

488188237

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488188237

Sorrisi canonici

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

Isomeri SMILES

CCOC(=O)C1COC2=CC=CC=C2O1

Peso molecolare

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
    • Classe Benzodioxanes
      • Subclass Benzo-1,4-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Indice di rifrazione: 1.52
• Punto di ebollizione (°C): 115°C/0.2mmHg(lit.)
• Peso molecolare: 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). 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 4739-94-0, the molecular formula is C11H12O4, and the molecular weight is 208.21 g/mol. InChIKey DDIGEMWIKJMEIU-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.