CAS 1452-94-4

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Chemistry

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Also known as: 1452-94-4, Ethyl 2-chloropyridine-3-carboxylate, 2-chloronicotinic acid ethyl ester, 3-pyridinecarboxylic acid, 2-chloro-, ethyl ester, Ethyl-2-chloronicotinate, Ethyl chloronicotinate

Molecular Formula

C₈H₈ClNO₂

Molecular Weight

185.61 g/mol

InChI Key

PMIMPBYTPPRBGD-UHFFFAOYSA-N

FDA UNII

7C4MMV3FW4

1 2D Structure

CAS 1452-94-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-chloropyridine-3-carboxylate

2.1.2 InChI

InChI=1S/C8H8ClNO2/c1-2-12-8(11)6-4-3-5-10-7(6)9/h3-5H,2H2,1H3

2.1.3 InChI Key

PMIMPBYTPPRBGD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C1=C(N=CC=C1)Cl

2.2 Other Identifiers

2.2.1 UNII

7C4MMV3FW4

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1452-94-4

2. Ethyl 2-chloropyridine-3-carboxylate

3. 2-chloronicotinic Acid Ethyl Ester

4. 3-pyridinecarboxylic Acid, 2-chloro-, Ethyl Ester

5. Ethyl-2-chloronicotinate

6. Ethyl Chloronicotinate

7. Ethyl 2-chloro-3-pyridinecarboxylate

8. Mfcd00674129

9. 7c4mmv3fw4

10. 2-chloro-3-pyridinecarboxylic Acid Ethyl Ester

11. Flunixin Impurity C

12. Ethyl 2chloronicotinate

13. Ethyl 2-chloro-nicotinate

14. Ethyl 2-chloro Nicotinate

15. Unii-7c4mmv3fw4

16. Schembl49913

17. Ethyl Chloronicotinate [usp]

18. Dtxsid20383842

19. Pmimpbytpprbgd-uhfffaoysa-n

20. 2-chloro Nicotinic Acid Ethyl Ester

21. Bcp23392

22. Flunixin Meglumine Impurity C [ep]

23. Str07620

24. 2-chloro-3-(ethoxycarbonyl)pyridine

25. Fd9099

26. Stl582231

27. Akos000121098

28. Cs-w016932

29. Hy-w016216

30. Ps-4615

31. Sb52288

32. Ac-14189

33. Sy005168

34. Db-002147

35. Am20050817

36. E0844

37. Ns00124409

38. En300-35343

39. 2-chloro-3-pyridinecarboxylic Acid, Ethyl Ester

40. 2-chloro-pyridine-3-carboxylic Acid Ethyl Ester

41. 2-chloro-(3-pyridinecarboxylic Acid) Ethyl Ester

42. Flunixin Meglumine Impurity C [ep Impurity]

43. Q-103410

44. Z53834299

2.4 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₈H₈ClNO₂
Molecular Weight	185.61 g/mol
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	39.2
Heavy Atom Count	12
Formal Charge	0
Complexity	163
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