CAS 77-57-6

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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

CAS 77-57-6

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 Formula	C₁₂H₁₃N
Molecular Weight	171.24 g/mol
XLogP3	3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	171.104799419 g/mol
Monoisotopic Mass	171.104799419 g/mol
Topological Polar Surface Area	23.8 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	211
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