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Also known as: 5-acetyl-2-hydroxybenzamide, 40187-51-7, Benzamide, 5-acetyl-2-hydroxy-, 5-acetyl-2-hydroxy-benzamide, Mfcd00049222, 5-acetyl salicylamide
Molecular Formula
C9H9NO3
Molecular Weight
179.17  g/mol
InChI Key
LWAQTCWTCCNHJR-UHFFFAOYSA-N

CAS 40187-51-7
1 2D Structure

CAS 40187-51-7

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
5-acetyl-2-hydroxybenzamide
2.1.2 InChI
InChI=1S/C9H9NO3/c1-5(11)6-2-3-8(12)7(4-6)9(10)13/h2-4,12H,1H3,(H2,10,13)
2.1.3 InChI Key
LWAQTCWTCCNHJR-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(=O)C1=CC(=C(C=C1)O)C(=O)N
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 5-acetyl-2-hydroxybenzamide

2. 40187-51-7

3. Benzamide, 5-acetyl-2-hydroxy-

4. 5-acetyl-2-hydroxy-benzamide

5. Mfcd00049222

6. 5-acetyl Salicylamide

7. Brn 3258263

8. Einecs 254-830-5

9. 5-acetylsalicylamide, 98%

10. Dsstox_cid_31525

11. Dsstox_rid_97410

12. Dsstox_gsid_57736

13. 4-10-00-03635 (beilstein Handbook Reference)

14. Schembl322274

15. Chembl3186004

16. Dtxsid2057736

17. Zinc154551

18. Amy13502

19. Tox21_113835

20. Bbl011499

21. Stl146611

22. Akos005721143

23. Ncgc00253716-01

24. Ds-10628

25. Sy048818

26. Cas-40187-51-7

27. Db-049546

28. A1156

29. Cs-0068949

30. Ft-0619937

31. F13775

32. A824965

33. Sr-01000944780

34. Sr-01000944780-1

35. W-106381

36. Brd-k97742629-001-01-5

2.3 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 179.17 g/mol
Molecular Formula C9H9NO3
XLogP31.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass179.058243149 g/mol
Monoisotopic Mass179.058243149 g/mol
Topological Polar Surface Area80.4 Ų
Heavy Atom Count13
Formal Charge0
Complexity227
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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