CAS 82104-74-3

1 2D Structure

CAS 82104-74-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-oxo-3H-2-benzofuran-5-carbonitrile

2.1.2 InChI

InChI=1S/C9H5NO2/c10-4-6-1-2-8-7(3-6)5-12-9(8)11/h1-3H,5H2

2.1.3 InChI Key

XEEGWTLAFIZLSF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1C2=C(C=CC(=C2)C#N)C(=O)O1

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 82104-74-3

2. 1-oxo-1,3-dihydroisobenzofuran-5-carbonitrile

3. 1-oxo-3h-2-benzofuran-5-carbonitrile

4. 5-cyano Phthalide

5. 1-oxo-1,3-dihydro-2-benzofuran-5-carbonitrile

6. 5-isobenzofurancarbonitrile, 1,3-dihydro-1-oxo-

7. Mfcd01072882

8. 1,3-dihydro-1-oxoisobenzofuran-5-carbonitrile

9. 5-cyanophthalid

10. Einecs 279-900-2

11. 5-cyanophthalide, 97%

12. Ec 279-900-2

13. Schembl1641

14. Dtxsid40868641

15. Zinc337934

16. Amy40169

17. Bcp13095

18. Ac9502

19. Akos015836116

20. Ac-5340

21. Cs-w016184

22. As-11983

23. Bp-12876

24. Sy051382

25. Db-056572

26. Diethyl 1-butylpyrrolidine-2,5-dicarboxylate

27. Ft-0620351

28. 104c743

29. A840246

30. Ar-011/40257489

31. W-104188

2.3 Create Date

2005-07-09

3 Chemical and Physical Properties

Molecular Formula	C₉H₅NO₂
Molecular Weight	159.14 g/mol
XLogP3	0.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	159.032028402 g/mol
Monoisotopic Mass	159.032028402 g/mol
Topological Polar Surface Area	50.1 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	253
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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CAS 82104-74-3

Chemistry

7 End Use API

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