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CAS 16859-59-9

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CHEMISTRY

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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 Formula	C₈H₆O₃
Molecular Weight	150.13 g/mol
XLogP3	0.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	150.031694049 g/mol
Monoisotopic Mass	150.031694049 g/mol
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	178
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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