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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

CAS 1885-29-6
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 Weight 118.14 g/mol
Molecular Formula C7H6N2
XLogP31.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area49.8
Heavy Atom Count9
Formal Charge0
Complexity133
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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