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Also known as: 16859-59-9, O-phthalaldehydic acid, Hydroxyphthalide, Chebi:495639, Mfcd00956142, 3-hydroxyphthalide
Molecular Formula
C8H6O3
Molecular Weight
150.13  g/mol
InChI Key
JKNKNWJNCOJPLI-UHFFFAOYSA-N

CAS 16859-59-9
1 2D Structure

CAS 16859-59-9

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3-hydroxy-3H-2-benzofuran-1-one
2.1.2 InChI
InChI=1S/C8H6O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,7,9H
2.1.3 InChI Key
JKNKNWJNCOJPLI-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC=C2C(=C1)C(OC2=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 16859-59-9

2. O-phthalaldehydic Acid

3. Hydroxyphthalide

4. Chebi:495639

5. Mfcd00956142

6. 3-hydroxyphthalide

7. 3-hydroxy-3h-2-benzofuran-1-one

8. Schembl228037

9. Chembl234051

10. Schembl18705376

11. Amy7661

12. 3-hydroxy-3h-isobenzofuran-1-one

13. 3-hydroxybenzo[c]furan-1(3h)-one

14. 3-hydroxy-2-benzofuran-1(3h)-one

15. Da-09450

16. Ds-19761

17. Sy270554

18. Cs-0143440

19. Ft-0771570

20. H1754

21. D71106

22. Q27105161

2.3 Create Date
2005-09-11
3 Chemical and Physical Properties
Molecular Weight 150.13 g/mol
Molecular Formula C8H6O3
XLogP30.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass150.031694049 g/mol
Monoisotopic Mass150.031694049 g/mol
Topological Polar Surface Area46.5 Ų
Heavy Atom Count11
Formal Charge0
Complexity178
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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