CAS 40187-51-7

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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

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 Formula	C₉H₉NO₃
Molecular Weight	179.17 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	179.058243149 g/mol
Monoisotopic Mass	179.058243149 g/mol
Topological Polar Surface Area	80.4 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	227
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