17345-61-8

1 2D Structure

17345-61-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,4-dihydroxybenzonitrile

2.1.2 InChI

InChI=1S/C7H5NO2/c8-4-5-1-2-6(9)7(10)3-5/h1-3,9-10H

2.1.3 InChI Key

NUWHYWYSMAPBHK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1C#N)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 17345-61-8

2. 3,4-dihydroxy Benzonitrile

3. 4-cyanocatechol

4. 4-cyanopyrocatechol

5. Benzonitrile, 3,4-dihydroxy-

6. Einecs 241-367-9

7. Mfcd00016436

8. Protocatechuonitrile

9. Protocatechunitrile

10. 3,4-dihydroxy-benzonitrile

11. 3,4 Dihydroxy Benzonitrile

12. Schembl217250

13. Dtxsid50169616

14. 3,4-dihydroxybenzonitrile, 97%

15. Kuc106679n

16. Akos000304429

17. Ac-5998

18. Cs-w008780

19. Ps-6276

20. Ksc-11-207-1

21. Sy001648

22. D3352

23. Ft-0657913

24. En300-91442

25. A21164

26. W-107861

27. F0001-0630

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₇H₅NO₂
Molecular Weight	135.12 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	64.2
Heavy Atom Count	10
Formal Charge	0
Complexity	160
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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17345-61-8

Chemistry

1 End Use API

27 Related Intermediates

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