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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

CAS 54060-30-9
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

BUILDING BLOCK

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