CAS 1885-29-6

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Also known as: 1885-29-6, Anthranilonitrile, 2-cyanoaniline, O-aminobenzonitrile, Benzonitrile, 2-amino-, O-cyanoaniline

Molecular Formula

C₇H₆N₂

Molecular Weight

118.14 g/mol

InChI Key

HLCPWBZNUKCSBN-UHFFFAOYSA-N

FDA UNII

5RXH2B211R

1 2D Structure

CAS 1885-29-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-aminobenzonitrile

2.1.2 InChI

InChI=1S/C7H6N2/c8-5-6-3-1-2-4-7(6)9/h1-4H,9H2

2.1.3 InChI Key

HLCPWBZNUKCSBN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C(=C1)C#N)N

2.2 Other Identifiers

2.2.1 UNII

5RXH2B211R

2.3 Synonyms

2.3.1 MeSH Synonyms

1. O-aminobenzonitrile

2.3.2 Depositor-Supplied Synonyms

1. 1885-29-6

2. Anthranilonitrile

3. 2-cyanoaniline

4. O-aminobenzonitrile

5. Benzonitrile, 2-amino-

6. O-cyanoaniline

7. 2-amino-benzonitrile

8. Benzonitrile, Amino-

9. 2-amino Benzonitrile

10. Mfcd00007631

11. 5rxh2b211r

12. Dtxsid9051824

13. Aminobenzonitrile

14. Aminobenzonitrile(2-)

15. 2-aminobenzenecarbonitrile

16. 2-cyano-1-aminobenzene

17. Einecs 217-549-9

18. Brn 0907187

19. Unii-5rxh2b211r

20. 2-aminobenzo Nitrile

21. Benzonitrile, O-amino-

22. 2-amino-1-cyano-benzene

23. 2- Aminobenzenecarbonitrile

24. 2-aminobenzonitrile, 98%

25. Schembl71324

26. 4-14-00-01013 (beilstein Handbook Reference)

27. Chembl3561681

28. Dtxcid4030380

29. 2-cyanoaniline;o-aminobenzonitrile

30. Act00526

31. Bcp33252

32. Tox21_304036

33. Stk802207

34. Akos000120456

35. Cs-w013598

36. Ncgc00357243-01

37. As-10868

38. Bp-21336

39. Cas-1885-29-6

40. A0861

41. Am20060057

42. Ft-0611231

43. En300-20429

44. D70483

45. An-584/40186357

46. W-107755

47. Q27262788

48. F0020-1996

49. Z104478174

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₆N₂
Molecular Weight	118.14 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	49.8
Heavy Atom Count	9
Formal Charge	0
Complexity	133
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