CAS 5538-51-2

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Also known as: 5538-51-2, O-acetylsalicyloyl chloride, 2-(chlorocarbonyl)phenyl acetate, Acetylsalicyloyl chloride, (2-carbonochloridoylphenyl) acetate, Benzoyl chloride, 2-(acetyloxy)-

Molecular Formula

C₉H₇ClO₃

Molecular Weight

198.60 g/mol

InChI Key

DSGKWFGEUBCEIE-UHFFFAOYSA-N

FDA UNII

67R3L2L9J7

1 2D Structure

CAS 5538-51-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2-carbonochloridoylphenyl) acetate

2.1.2 InChI

InChI=1S/C9H7ClO3/c1-6(11)13-8-5-3-2-4-7(8)9(10)12/h2-5H,1H3

2.1.3 InChI Key

DSGKWFGEUBCEIE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)OC1=CC=CC=C1C(=O)Cl

2.2 Other Identifiers

2.2.1 UNII

67R3L2L9J7

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 5538-51-2

2. O-acetylsalicyloyl Chloride

3. 2-(chlorocarbonyl)phenyl Acetate

4. Acetylsalicyloyl Chloride

5. (2-carbonochloridoylphenyl) Acetate

6. Benzoyl Chloride, 2-(acetyloxy)-

7. Acetylsalicoyl Chloride

8. 67r3l2l9j7

9. Nsc-97216

10. O-acetylsalicyloylchloride

11. Aspirin Chloride

12. O-acetylsalicylryl Chloride

13. Einecs 226-899-1

14. Nsc 97216

15. Ascc

16. Acetylsalicylic Chloride

17. O-acetoxybenzoylchloride

18. Acetylsalicylsaurechlorid

19. 2-acetoxybenzoylchloride

20. O-acetoxybenzoyl Chloride

21. O-acetylsalicoyl Chloride

22. Acetyl Salicyloyl Chloride

23. Acetyl-salicyloyl Chloride

24. 2-acetoxy Benzoyl Chloride

25. Acetylsalicylic Acid Chloride

26. Acetyl Salicylic Acid Chloride

27. 2-(acetyloxy)benzoyl Chloride

28. Schembl133699

29. Unii-67r3l2l9j7

30. 2-acetoxybenzoic Acid Chloride

31. Acetyl Salicyclic Acid Chloride

32. Acetylsalicycloyl Chloride

33. Dtxsid10203924

34. 2-(chlorocarbonyl)-phenyl Acetate

35. O-acetylsalicyloyl Chloride, 95%

36. 2-(chlorocarbonyl)phenyl Acetate #

37. Amy15535

38. Nsc97216

39. Zinc1627238

40. Mfcd00000663

41. Akos000276274

42. Bs-44104

43. Db-020320

44. Ft-0635765

45. D88484

46. W-105567

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₇ClO₃
Molecular Weight	198.60 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	198.0083718 g/mol
Monoisotopic Mass	198.0083718 g/mol
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	215
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