CAS 630-18-2

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Chemistry

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Also known as: Pivalonitrile, 630-18-2, 2,2-dimethylpropanenitrile, Tert-butyl cyanide, Propanenitrile, 2,2-dimethyl-, 2,2-dimethylpropionitrile

Molecular Formula

C₅H₉N

Molecular Weight

83.13 g/mol

InChI Key

JAMNHZBIQDNHMM-UHFFFAOYSA-N

FDA UNII

AQD7ZXJ3PR

1 2D Structure

CAS 630-18-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,2-dimethylpropanenitrile

2.1.2 InChI

InChI=1S/C5H9N/c1-5(2,3)4-6/h1-3H3

2.1.3 InChI Key

JAMNHZBIQDNHMM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C)C#N

2.2 Other Identifiers

2.2.1 UNII

AQD7ZXJ3PR

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Pivalonitrile

2. 630-18-2

3. 2,2-dimethylpropanenitrile

4. Tert-butyl Cyanide

5. Propanenitrile, 2,2-dimethyl-

6. 2,2-dimethylpropionitrile

7. Tert-butylnitrile

8. 2-cyano-2-methylpropane

9. Trimethyl Acetonitrile

10. 2,2-dimethylpropanenitril

11. Nsc 890

12. Aqd7zxj3pr

13. Nsc-890

14. Neopentanenitrile

15. Nsc890

16. Einecs 211-133-0

17. T-bucn

18. Mfcd00001847

19. Unii-aqd7zxj3pr

20. Ai3-33242

21. Propanenitrile,2-dimethyl-

22. 2,2-dimethyl-propionitrile

23. Trimethylacetonitrile, 98%

24. 2,2-dimethylpropane Nitrile

25. 2,2-dimethyl-propanenitrile

26. 2,2,2-trimethyl Acetonitrile

27. (ch3)3c-cn

28. Dtxsid7060887

29. Albb-031645

30. Zinc1587676

31. Akos009145687

32. Ls-11506

33. Cs-0017904

34. P0463

35. En300-28910

36. Z-1020

37. Q7199624

38. F0001-1709

39. Z1210869361

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₅H₉N
Molecular Weight	83.13 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	83.073499291 g/mol
Monoisotopic Mass	83.073499291 g/mol
Topological Polar Surface Area	23.8 Å²
Heavy Atom Count	6
Formal Charge	0
Complexity	77.8
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

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