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Chemistry

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Also known as: 17345-61-8, 3,4-dihydroxy benzonitrile, 4-cyanocatechol, 4-cyanopyrocatechol, Benzonitrile, 3,4-dihydroxy-, Einecs 241-367-9
Molecular Formula
C7H5NO2
Molecular Weight
135.12  g/mol
InChI Key
NUWHYWYSMAPBHK-UHFFFAOYSA-N

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 Weight 135.12 g/mol
Molecular Formula C7H5NO2
XLogP31.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area64.2
Heavy Atom Count10
Formal Charge0
Complexity160
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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