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Technical details about CAS 77-57-6, learn more about the structure, uses, toxicity, action, side effects and more

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2D Structure
1. Also known as: 77-57-6, 1-phenylcyclopentane-1-carbonitrile, 1-phenyl-1-cyclopentanecarbonitrile, Cyclopentanecarbonitrile, 1-phenyl-, 1-phenylcyclopentanenitrile, H4l4ua4y3j
Molecular Formula
C12H13N
Molecular Weight
171.24  g/mol
InChI Key
GDXMFFGTPGAGGX-UHFFFAOYSA-N
FDA UNII
H4L4UA4Y3J

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1-phenylcyclopentane-1-carbonitrile
2.1.2 InChI
InChI=1S/C12H13N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2
2.1.3 InChI Key
GDXMFFGTPGAGGX-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1CCC(C1)(C#N)C2=CC=CC=C2
2.2 Other Identifiers
2.2.1 UNII
H4L4UA4Y3J
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 77-57-6

2. 1-phenylcyclopentane-1-carbonitrile

3. 1-phenyl-1-cyclopentanecarbonitrile

4. Cyclopentanecarbonitrile, 1-phenyl-

5. 1-phenylcyclopentanenitrile

6. H4l4ua4y3j

7. Nsc-18928

8. 1-phenyl-cyclopentanecarbonitrile

9. Nsc18928

10. Einecs 201-038-2

11. Unii-h4l4ua4y3j

12. Schembl56575

13. Phenylcyclopentane Carbonitrile

14. Gdxmffgtpgaggx-uhfffaoysa-

15. Dtxsid60227812

16. Albb-035413

17. Bcp16720

18. Zinc1561968

19. Mfcd00001358

20. Nsc 18928

21. Akos000111643

22. Fs-4984

23. Db-002262

24. Am20041149

25. Bb 0245829

26. Cs-0063995

27. Ft-0651314

28. P2146

29. Q-103441

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 171.24 g/mol
Molecular Formula C12H13N
XLogP33
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass171.104799419 g/mol
Monoisotopic Mass171.104799419 g/mol
Topological Polar Surface Area23.8 Ų
Heavy Atom Count13
Formal Charge0
Complexity211
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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