CAS 86-55-5

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10 Related Intermediates

Chemistry

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Also known as: 86-55-5, 1-naphthalenecarboxylic acid, Naphthoic acid, Naphthalene-1-carboxylic acid, 1-carboxynaphthalene, Alpha-naphthoic acid

Molecular Formula

C₁₁H₈O₂

Molecular Weight

172.18 g/mol

InChI Key

LNETULKMXZVUST-UHFFFAOYSA-N

FDA UNII

2NIV4O66BH

1 2D Structure

CAS 86-55-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

naphthalene-1-carboxylic acid

2.1.2 InChI

InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)

2.1.3 InChI Key

LNETULKMXZVUST-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C2C(=C1)C=CC=C2C(=O)O

2.2 Other Identifiers

2.2.1 UNII

2NIV4O66BH

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1-naphthoic Acid, Calcium Salt

2. 1-naphthoic Acid, Sodium Salt

3. Naphthoic Acid

2.3.2 Depositor-Supplied Synonyms

1. 86-55-5

2. 1-naphthalenecarboxylic Acid

3. Naphthoic Acid

4. Naphthalene-1-carboxylic Acid

5. 1-carboxynaphthalene

6. Alpha-naphthoic Acid

7. 1320-04-3

8. Alpha-naphthylcarboxylic Acid

9. .alpha.-naphthoic Acid

10. Naphthalene-alpha-carboxylic Acid

11. Mfcd00004007

12. Nsc 37569

13. Ai3-16902

14. 2niv4o66bh

15. Chebi:36466

16. Nsc-37569

17. Naphthalenecarboxylic Acid

18. 1-naphthoicacid

19. Carboxynaphthalene

20. Einecs 201-681-9

21. Unii-2niv4o66bh

22. L-naphthoic Acid

23. 1-naphtoic Acid

24. 1-napthoic Acid

25. 1-naphthioic Acid

26. 1--naphthoic Acid

27. Naphthalene Carboxylic Acid

28. 1-naphthoic Acid, 96%

29. Bmse000178

30. Chembl1160

31. Schembl17258

32. 1-naphthalene Carboxylic Acid

33. .alpha.-naphthylcarboxylic Acid

34. Naphthalene Mono Carboxylic Acid

35. 1-naphthoic Acid [mi]

36. Zinc84134

37. Dtxsid50861668

38. 2-methyl-3-methoxybenzoylchloride

39. Amy25798

40. Bcp27257

41. Naphthalene-.alpha.-carboxylic Acid

42. Nsc37569

43. Ac8079

44. Stl169143

45. Akos000120400

46. Ac-4952

47. Ccg-208689

48. Cs-w020013

49. Fs-3492

50. Sy005963

51. Ft-0647744

52. Ft-0650501

53. Ft-0672610

54. N0024

55. Ae-508/40217755

56. Q-200129

57. Q21050984

58. F3110-2246

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₈O₂
Molecular Weight	172.18 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	172.052429494 g/mol
Monoisotopic Mass	172.052429494 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	200
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