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CAS 54060-30-9 manufacturers and suppliers on PharmaCompass

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CAS 54060-30-9
Also known as: 3-aminophenylacetylene, 54060-30-9, Benzenamine, 3-ethynyl-, 3-ethynylbenzenamine, M-aminophenylacetylene, Du8gfz5kge
Molecular Formula
C8H7N
Molecular Weight
117.15  g/mol
InChI Key
NNKQLUVBPJEUOR-UHFFFAOYSA-N
FDA UNII
DU8GFZ5KGE

1 2D Structure

CAS 54060-30-9

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3-ethynylaniline
2.1.2 InChI
InChI=1S/C8H7N/c1-2-7-4-3-5-8(9)6-7/h1,3-6H,9H2
2.1.3 InChI Key
NNKQLUVBPJEUOR-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C#CC1=CC(=CC=C1)N
2.2 Other Identifiers
2.2.1 UNII
DU8GFZ5KGE
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 3-aminophenylacetylene

2. 54060-30-9

3. Benzenamine, 3-ethynyl-

4. 3-ethynylbenzenamine

5. M-aminophenylacetylene

6. Du8gfz5kge

7. M-ethynylaniline

8. 3-ethynylphenylamine

9. 3 - Ethynylaniline

10. (m-aminophenyl)acetylene

11. Mfcd00014779

12. Isooctylnitrate

13. 3-ethynyl-aniline

14. 3-ethynyl Aniline

15. Einecs 258-944-6

16. 3-ethynyl-benzenamin

17. 3-ethynylaniline #

18. 3-ethynyl-phenylamine

19. M-aminophenyl Acetylene

20. 3-amino-phenylacetylene

21. 3-aminophenyl Acetylene

22. (3-ethynylphenyl)amine

23. 3-amino Phenylacetylene

24. Unii-du8gfz5kge

25. 3-amino-phenyl Acetylene

26. (3-aminophenyl)acetylene

27. 1-amino-3-ethynylbenzene

28. 3-ethynylaniline, >=98%

29. Schembl107461

30. Chembl4212090

31. Dtxsid30885746

32. Act00085

33. Bcp26724

34. Str05978

35. Zinc2560531

36. Ac-068

37. Akos009116045

38. Cs-w007423

39. Bp-21433

40. 3-ethynylbenzenamine;3-aminophenylacetylene

41. Am20050517

42. Ft-0615662

43. En300-26967

44. F11443

45. A830615

46. Q-101339

47. F5608-0061

48. Z1198394160

2.4 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 117.15 g/mol
Molecular Formula C8H7N
XLogP31.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass117.057849228 g/mol
Monoisotopic Mass117.057849228 g/mol
Topological Polar Surface Area26 Ų
Heavy Atom Count9
Formal Charge0
Complexity131
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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