CAS 59886-90-7

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Also known as: 59886-90-7, 4-chloro-2,3-dimethylpyridine n-oxide, 4-chloro-2,3-dimethylpyridine-n-oxide, 4-chloro-2,3-dimethyl-1-oxidopyridin-1-ium, 4-chloro-2,3-dimethyl-pyridine 1-oxide, Pyridine, 4-chloro-2,3-dimethyl-, 1-oxide

Molecular Formula

C₇H₈ClNO

Molecular Weight

157.60 g/mol

InChI Key

MCUYHRNUDDANSO-UHFFFAOYSA-N

1 2D Structure

CAS 59886-90-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-chloro-2,3-dimethyl-1-oxidopyridin-1-ium

2.1.2 InChI

InChI=1S/C7H8ClNO/c1-5-6(2)9(10)4-3-7(5)8/h3-4H,1-2H3

2.1.3 InChI Key

MCUYHRNUDDANSO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=C[N+](=C1C)[O-])Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 59886-90-7

2. 4-chloro-2,3-dimethylpyridine N-oxide

3. 4-chloro-2,3-dimethylpyridine-n-oxide

4. 4-chloro-2,3-dimethyl-1-oxidopyridin-1-ium

5. 4-chloro-2,3-dimethyl-pyridine 1-oxide

6. Pyridine, 4-chloro-2,3-dimethyl-, 1-oxide

7. 4-chloro-2,3-dimethylpyridine1-oxide

8. 2,3-dimethyl-4-chloropyridinen-oxide

9. 2,3-dimethyl 4-chloro Pyridine N-oxide

10. 2,3-dimethyl-4-chloropyridine N-oxide

11. 2,3-dimethyl-4-chloropyridine-n-oxide

12. Schembl712432

13. Act01302

14. Amy14652

15. Bcp14823

16. Zinc1562480

17. Mfcd06411125

18. Nsc275262

19. 4-chlor-2,3-dimethylpyridine-n-oxide

20. Akos006293605

21. 4-chlor-2,3-dimethylpyridine-1-oxide

22. Nsc-275262

23. Sb37866

24. 2,3-dimethyl-4-chloropyridine 1-oxide

25. 2,3-dimethyl-4-chloro-pyridine N-oxide

26. 201605-38-1

27. Ac-15813

28. As-10877

29. Db-000677

30. Ft-0602429

31. J-514920

32. 4-chloro-2,3-dimethylpyridine 1-oxide;2,3-dimethyl-4-chloropyridine N-oxide

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₇H₈ClNO
Molecular Weight	157.60 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	157.0294416 g/mol
Monoisotopic Mass	157.0294416 g/mol
Topological Polar Surface Area	25.5 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	120
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