CAS 54060-30-9

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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

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 Formula	C₈H₇N
Molecular Weight	117.15 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	117.057849228 g/mol
Monoisotopic Mass	117.057849228 g/mol
Topological Polar Surface Area	26 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	131
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