CAS 31255-57-9

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Also known as: 31255-57-9, 2-cyano-3-(3-chlorophenylethyl)pyridine, 3-[2-(3-chlorophenyl)ethyl]pyridine-2-carbonitrile, 3-(3-chlorophenethyl)picolinonitrile, 3-[2-(3-chlorophenyl)ethyl]-2-cyanopyridine, 3-[2-(3-chlorophenyl)-ethyl ]-pyridine carbonitrile

Molecular Formula

C₁₄H₁₁ClN₂

Molecular Weight

242.70 g/mol

InChI Key

JPCGKKFEDUHGDF-UHFFFAOYSA-N

1 2D Structure

CAS 31255-57-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[2-(3-chlorophenyl)ethyl]pyridine-2-carbonitrile

2.1.2 InChI

InChI=1S/C14H11ClN2/c15-13-5-1-3-11(9-13)6-7-12-4-2-8-17-14(12)10-16/h1-5,8-9H,6-7H2

2.1.3 InChI Key

JPCGKKFEDUHGDF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC(=C1)Cl)CCC2=C(N=CC=C2)C#N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 31255-57-9

2. 2-cyano-3-(3-chlorophenylethyl)pyridine

3. 3-[2-(3-chlorophenyl)ethyl]pyridine-2-carbonitrile

4. 3-(3-chlorophenethyl)picolinonitrile

5. 3-[2-(3-chlorophenyl)ethyl]-2-cyanopyridine

6. 3-[2-(3-chlorophenyl)-ethyl ]-pyridine Carbonitrile

7. 3-(2-(3-chloro Phenyl)ethyl)-2-pyridine Carbonitrile

8. 3-[2-(3-chlorophenyl)ethyl]-2-pyridine Carbonitrile

9. 3-(2-(3-chlorophenyl)ethyl)-2-pyridine Carbonitrile

10. 2-pyridinecarbonitrile, 3-[2-(3-chlorophenyl)ethyl]-

11. Mls001178558

12. 2-pyridinecarbonitrile,3-[2-(3-chlorophenyl)ethyl]-

13. Amy016

14. Schembl6176675

15. Chembl1898966

16. Dtxsid30399570

17. Hms2778h11

18. Zinc4115683

19. Mfcd02942420

20. Akos005067481

21. 2-cyano-3-(3-chlorophenethyl)pyridine

22. Ac-15427

23. Bs-42470

24. Smr000475905

25. Cs-0359492

26. Ft-0654615

27. D97234

28. 255c579

29. 3-[2-(3-chlorophenyl)ethyl]pyridine Carbonitrile

30. Ae-641/11949211

31. 3-[2-(3chlorophenyl)ethyl]-2-pyridinecarbonitrile

32. J-018301

33. 3-[2-(3-chlorophenyl) Ethyl]-2-pyridinecarbonitrile

34. 3-[2-(3-chlorophenyl)ethyl]-2-pyridine-carbonitrile

35. 3-[2-(3-chlorophenyl)ethyl]-2-pyridine-carbo-nitrile

2.3 Create Date

2005-09-13

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₁ClN₂
Molecular Weight	242.70 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	242.0610761 g/mol
Monoisotopic Mass	242.0610761 g/mol
Topological Polar Surface Area	36.7 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	283
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