CAS 4198-90-7

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BUILDING BLOCK

2 Suppliers, 2 End Use APIs, 27 Related Intermediates

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2 End Use APIs
27 Related Intermediates

Chemistry

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Also known as: 4-hydroxy-3,5-dimethylbenzonitrile, 4198-90-7, 4-cyano-2,6-dimethylphenol, 2,6-dimethyl-4-cyanophenol, 4-hydroxy-3,5-dimethyl-benzonitrile, Benzonitrile, 3,5-dimethyl-4-hydroxy-

Molecular Formula

C₉H₉NO

Molecular Weight

147.17 g/mol

InChI Key

WFYGXOWFEIOHCZ-UHFFFAOYSA-N

FDA UNII

FP7F5WF7R4

1 2D Structure

CAS 4198-90-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-hydroxy-3,5-dimethylbenzonitrile

2.1.2 InChI

InChI=1S/C9H9NO/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,11H,1-2H3

2.1.3 InChI Key

WFYGXOWFEIOHCZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC(=CC(=C1O)C)C#N

2.2 Other Identifiers

2.2.1 UNII

FP7F5WF7R4

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 4-hydroxy-3,5-dimethylbenzonitrile

2. 4198-90-7

3. 4-cyano-2,6-dimethylphenol

4. 2,6-dimethyl-4-cyanophenol

5. 4-hydroxy-3,5-dimethyl-benzonitrile

6. Benzonitrile, 3,5-dimethyl-4-hydroxy-

7. Fp7f5wf7r4

8. Chembl4207620

9. Benzonitrile, 4-hydroxy-3,5-dimethyl-

10. Brn 2574734

11. 3,5-dimethyl-4-hydroxy Benzonitrile

12. Mfcd00221716

13. Unii-fp7f5wf7r4

14. Schembl197918

15. Dtxsid00194791

16. Zinc162656

17. Act12497

18. Albb-016105

19. 3,5,-dimethyl-4-hydroxybenzonitrile

20. 3,5-dimethyl-4-hydroxy-benzonitrile

21. 4-hydroxy-3,5-dimethyl Benzonitrile

22. Bdbm50458420

23. 4-hydroxy 3, 5-dimethyl Benzonitrile

24. Akos005256952

25. Ac-8502

26. Cs-w020066

27. Ds-0804

28. Pb30622

29. Ps-4473

30. Sb10009

31. Ac-19781

32. Bp-10033

33. 3,5-dimethyl-4-hydroxybenzonitrile, 97%

34. 4-hydroxy-3,5-dimethylbenzonitrile, 98%

35. Db-028298

36. Am20060814

37. D2790

38. Ft-0610687

39. Ft-0614672

40. Ft-0667461

41. En300-91953

42. 876h153

43. J-515484

2.4 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₉H₉NO
Molecular Weight	147.17 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	147.068413911 g/mol
Monoisotopic Mass	147.068413911 g/mol
Topological Polar Surface Area	44 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	169
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