CAS 96606-37-0

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Also known as: 96606-37-0, Benzonitrile, 2,4,6-trifluoro-, Mfcd00042399, 103498-69-7, Benzonitrile, 2,4,6-trifluoro-, radical ion(1-) (9ci), 2,4,6-trifluorobenzenecarbonitrile

Molecular Formula

C₇H₂F₃N

Molecular Weight

157.09 g/mol

InChI Key

HTKFGTCCOJIUIK-UHFFFAOYSA-N

1 2D Structure

CAS 96606-37-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,4,6-trifluorobenzonitrile

2.1.2 InChI

InChI=1S/C7H2F3N/c8-4-1-6(9)5(3-11)7(10)2-4/h1-2H

2.1.3 InChI Key

HTKFGTCCOJIUIK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(C=C(C(=C1F)C#N)F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 96606-37-0

2. Benzonitrile, 2,4,6-trifluoro-

3. Mfcd00042399

4. 103498-69-7

5. Benzonitrile, 2,4,6-trifluoro-, Radical Ion(1-) (9ci)

6. 2,4,6-trifluorobenzenecarbonitrile

7. 2,4,6-ditrfluorobenzonitrile

8. Schembl185766

9. 2,4,6-trifluoro-benzonitrile

10. Dtxsid80353182

11. Zinc164883

12. Act09592

13. Bcp13068

14. 2,4,6-trifluorobenzonitrile, 97%

15. Bbl102000

16. Ck2158

17. Stl555797

18. Akos005762911

19. Ac-4107

20. Cs-w017738

21. As-45869

22. Sy006748

23. Db-019830

24. Am20050016

25. Ft-0609863

26. T1908

2.3 Create Date

2005-07-08

3 Chemical and Physical Properties

Molecular Formula	C₇H₂F₃N
Molecular Weight	157.09 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	157.01393355 g/mol
Monoisotopic Mass	157.01393355 g/mol
Topological Polar Surface Area	23.8 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	173
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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