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    CAS 4739-94-0

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 4739-94-0, Ethyl 2,3-dihydrobenzo[1,4]dioxine-2-carboxylate, Ethyl 1,4-benzodioxane-2-carboxylate, Ethyl 2,3-dihydro-1,4-benzodioxine-2-carboxylate, 2,3-dihydro-benzo[1,4]dioxine-2-carboxylic acid ethyl ester, Ethyl 2,3-dihydrobenzo[b][1,4]dioxine-2-carboxylate
    Molecular Formula
    C11H12O4
    Molecular Weight
    208.21  g/mol
    InChI Key
    DDIGEMWIKJMEIU-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate
    2.1.2 InChI
    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
    2.1.3 InChI Key
    DDIGEMWIKJMEIU-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)C1COC2=CC=CC=C2O1
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Ethyl 1,4-benzodioxane-2-carboxylate

    2.2.2 Depositor-Supplied Synonyms

    1. 4739-94-0

    2. Ethyl 2,3-dihydrobenzo[1,4]dioxine-2-carboxylate

    3. Ethyl 1,4-benzodioxane-2-carboxylate

    4. Ethyl 2,3-dihydro-1,4-benzodioxine-2-carboxylate

    5. 2,3-dihydro-benzo[1,4]dioxine-2-carboxylic Acid Ethyl Ester

    6. Ethyl 2,3-dihydrobenzo[b][1,4]dioxine-2-carboxylate

    7. Ethyl 2,3-dihydro-1,4-benzodioxin-2-carboxylate

    8. Ethyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate

    9. 1,4-benzodioxin-2-carboxylic Acid, 2,3-dihydro-, Ethyl Ester

    10. Mfcd01099774

    11. Ethyl1,4-benzodioxan-2-carboxylate

    12. 1,4-benzodioxan-2-carboxylic Acid Ethyl Ester

    13. Ai3-26022

    14. Schembl612174

    15. 1,4-benzodioxin-2,3-dihydro-2-carboxylic Acid Ethyl Ester

    16. 2,3-dihydro-1,4-benzodioxin-2-carboxylic Acid Ethyl Ester

    17. Dtxsid80963821

    18. Ddigemwikjmeiu-uhfffaoysa-n

    19. Akos000116644

    20. Akos016843285

    21. As-5301

    22. Ds-2455

    23. Sy014493

    24. Db-070802

    25. Ethyl 1,4-benzodioxan-2-carboxylate, 97%

    26. Am20050071

    27. Cs-0151626

    28. E0902

    29. En300-04010

    30. 1,4-benzodioxan-2-carboxylic Acid, Ethyl Ester

    31. 1,4-benzodioxane-2-carboxylic Acid Ethyl Ester

    32. Ethyl2,3-dihydrobenzo[1,4]dioxine-2-carboxylate

    33. J-521294

    34. 2,3-dihydro-benzo[1,4]dioxine-2-carboxylic Acidethyl Ester

    35. 2,3-dihydro-[1,4]benzodioxine-2-carboxylic Acid Ethyl Ester

    2.3 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 208.21 g/mol
    Molecular Formula C11H12O4
    XLogP32.1
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count3
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area44.8
    Heavy Atom Count15
    Formal Charge0
    Complexity229
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1