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CAS 621-50-1 manufacturers and suppliers on PharmaCompass

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  • Chemistry
4CH-014601
Also known as: 2-(3-nitrophenyl)acetonitrile, 621-50-1, 3-nitrobenzyl cyanide, M-nitrobenzyl cyanide, Benzeneacetonitrile, 3-nitro-, (3-nitrophenyl)acetonitrile
Molecular Formula
C8H6N2O2
Molecular Weight
162.15  g/mol
InChI Key
WAVKEPUFQMUGBP-UHFFFAOYSA-N

1 2D Structure

4CH-014601

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-(3-nitrophenyl)acetonitrile
2.1.2 InChI
InChI=1S/C8H6N2O2/c9-5-4-7-2-1-3-8(6-7)10(11)12/h1-3,6H,4H2
2.1.3 InChI Key
WAVKEPUFQMUGBP-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])CC#N
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 2-(3-nitrophenyl)acetonitrile

2. 621-50-1

3. 3-nitrobenzyl Cyanide

4. M-nitrobenzyl Cyanide

5. Benzeneacetonitrile, 3-nitro-

6. (3-nitrophenyl)acetonitrile

7. Acetonitrile, (m-nitrophenyl)-

8. 3-nitrophenyl Acetonitrile

9. 3-nitrobenzeneacetonitrile

10. (m-nitrophenyl)acetonitrile

11. Einecs 210-689-1

12. Nsc 91037

13. Brn 1867862

14. Isoprenemonoxide

15. 3-nitro-benzyl-cyanid

16. M-nitrophenylacetonitrile

17. 3-nitrobenzeneacetonitril

18. M-nitro-phenylacetonitrile

19. 3-nitro-phenyl Acetonitrile

20. 3-nitro-phenyl-acetonitrile

21. Nciopen2_001332

22. Schembl347820

23. (3-nitro-phenyl)-acetonitrile

24. (3-nitrophenyl)acetonitrile #

25. 3-nitrophenylacetonitrile, 99%

26. Dtxsid20211151

27. Act00903

28. Nsc91037

29. Zinc1586822

30. Ab4030

31. Mfcd00041249

32. Nsc-91037

33. Akos000153479

34. Cs-w004829

35. Am808231

36. As-17559

37. Db-054077

38. Ft-0616258

39. W-105040

2.3 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 162.15 g/mol
Molecular Formula C8H6N2O2
XLogP31.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass162.042927438 g/mol
Monoisotopic Mass162.042927438 g/mol
Topological Polar Surface Area69.6 Ų
Heavy Atom Count12
Formal Charge0
Complexity213
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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