CAS 621-50-1

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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

CAS 621-50-1

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 Formula	C₈H₆N₂O₂
Molecular Weight	162.15 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	162.042927438 g/mol
Monoisotopic Mass	162.042927438 g/mol
Topological Polar Surface Area	69.6 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	213
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