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    CAS 2144-08-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 2144-08-3, Pyrogallol-4-carboxaldehyde, Benzaldehyde, 2,3,4-trihydroxy-, Mfcd00003325, Chembl254077, Pyrogallolaldehyd
    Molecular Formula
    C7H6O4
    Molecular Weight
    154.12  g/mol
    InChI Key
    CRPNQSVBEWWHIJ-UHFFFAOYSA-N
    2,3,4-trihydroxybenzaldehyde is a natural product found in Pluchea sagittalis with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2,3,4-trihydroxybenzaldehyde
    2.1.2 InChI
    InChI=1S/C7H6O4/c8-3-4-1-2-5(9)7(11)6(4)10/h1-3,9-11H
    2.1.3 InChI Key
    CRPNQSVBEWWHIJ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C(=C1C=O)O)O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 2144-08-3

    2. Pyrogallol-4-carboxaldehyde

    3. Benzaldehyde, 2,3,4-trihydroxy-

    4. Mfcd00003325

    5. Chembl254077

    6. Pyrogallolaldehyd

    7. Nsc22595

    8. Einecs 218-404-2

    9. Nsc 22595

    10. Brn 2328658

    11. Pyrogallol Aldehyde

    12. 2,4-trihydroxybenzaldehyde

    13. Dsstox_cid_31473

    14. Dsstox_rid_97358

    15. Dsstox_gsid_57684

    16. Benzaldehyde,3,4-trihydroxy-

    17. Schembl177256

    18. 2,3,4-trihydroxy Benzaldehyde

    19. 2,3,4-trihydroxy-benzaldehyde

    20. Dtxsid9057684

    21. Zinc1595754

    22. Tox21_113928

    23. Bdbm50234648

    24. Nsc-22595

    25. Stl183261

    26. Akos004907179

    27. Ccg-231105

    28. Cs-w018058

    29. Ncgc00262933-01

    30. Ac-11255

    31. As-12854

    32. Bp-10570

    33. Sy037740

    34. Cas-2144-08-3

    35. Db-045586

    36. 2,3,4-trihydroxybenzaldehyde, 98%

    37. Ft-0609391

    38. T2158

    39. 44t083

    40. D71077

    41. 3-08-00-03357 (beilstein Handbook Reference)

    42. A815377

    43. Sr-01000944725

    44. Sr-01000944725-1

    45. W-107553

    46. Z1741978513

    2.2.2 Other Synonyms

    1. Benzaldehyde, 2,3,4-trihydroxy-

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 154.12 g/mol
    Molecular Formula C7H6O4
    XLogP30.9
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count1
    Exact Mass154.02660867 g/mol
    Monoisotopic Mass154.02660867 g/mol
    Topological Polar Surface Area77.8 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity147
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1