4-cyano-3-(trifluoromethyl)phenyl isothiocyanate

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Also known as: 143782-23-4, 4-cyano-3-(trifluoromethyl)phenyl isothiocyanate, Benzonitrile, 4-isothiocyanato-2-(trifluoromethyl)-, Enzalutamide impurity 2, 4-cyano-3-(trifluoromethyl)phenylisothiocyanate, Mfcd09800709

Molecular Formula

C₉H₃F₃N₂S

Molecular Weight

228.20 g/mol

InChI Key

TYXKOMAQTWRDCR-UHFFFAOYSA-N

FDA UNII

HP6388MX6K

1 2D Structure

CAS 143782-23-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-isothiocyanato-2-(trifluoromethyl)benzonitrile

2.1.2 InChI

InChI=1S/C9H3F3N2S/c10-9(11,12)8-3-7(14-5-15)2-1-6(8)4-13/h1-3H

2.1.3 InChI Key

TYXKOMAQTWRDCR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1N=C=S)C(F)(F)F)C#N

2.2 Other Identifiers

2.2.1 UNII

HP6388MX6K

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 143782-23-4

2. 4-cyano-3-(trifluoromethyl)phenyl Isothiocyanate

3. Benzonitrile, 4-isothiocyanato-2-(trifluoromethyl)-

4. Enzalutamide Impurity 2

5. 4-cyano-3-(trifluoromethyl)phenylisothiocyanate

6. Mfcd09800709

7. Hp6388mx6k

8. 4-cyano-3-trifluoromethylphenylisothiocyanate

9. 4-isothiocyanato-2-trifluoromethylbenzonitrile

10. Enzalutamide Its-1

11. Ec 700-928-2

12. Unii-hp6388mx6k

13. Schembl189787

14. Dtxsid80932097

15. Amy36836

16. Cs-m0346

17. Zinc31829459

18. Akos014821555

19. Ac-31313

20. As-10208

21. Da-39262

22. Sy039781

23. I0987

24. 4-isothiocyanato-2-trifluoromethyl Benzonitrile

25. 4-isothiocyanato-2-trifluoromethyl-benzonitrile

26. 2-(trifluoromethyl)-4-isothiocyanatobenzonitrile

27. 3-(trifluoromethyl)-4-cyanophenyl Isothiocyanate

28. 4-isothiocyanato 2-(triflouromethyl)-benzonitrile

29. A850064

30. Isothiocyanic Acid 4-cyano-3-(trifluoromethyl)phenyl Ester

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₃F₃N₂S
Molecular Weight	228.20 g/mol
XLogP3	3.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	227.99690376 g/mol
Monoisotopic Mass	227.99690376 g/mol
Topological Polar Surface Area	68.2 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	324
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