CAS 1693-28-3

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Chemistry

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Also known as: 1693-28-3, 2-trifluoromethyl thioxanthone, 2-(trifluoromethyl)-9h-thioxanthen-9-one, 2-trifluoromethylthioxanthone, 9h-thioxanthen-9-one, 2-(trifluoromethyl)-, Mfcd00079785

Molecular Formula

C₁₄H₇F₃OS

Molecular Weight

280.27 g/mol

InChI Key

NEWRXGDGZGIHIS-UHFFFAOYSA-N

1 2D Structure

CAS 1693-28-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(trifluoromethyl)thioxanthen-9-one

2.1.2 InChI

InChI=1S/C14H7F3OS/c15-14(16,17)8-5-6-12-10(7-8)13(18)9-3-1-2-4-11(9)19-12/h1-7H

2.1.3 InChI Key

NEWRXGDGZGIHIS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C2C(=C1)C(=O)C3=C(S2)C=CC(=C3)C(F)(F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1693-28-3

2. 2-trifluoromethyl Thioxanthone

3. 2-(trifluoromethyl)-9h-thioxanthen-9-one

4. 2-trifluoromethylthioxanthone

5. 9h-thioxanthen-9-one, 2-(trifluoromethyl)-

6. Mfcd00079785

7. 2-trifludromethylthioxanthone

8. Einecs 216-893-7

9. 2-trifluormethyl-thioxanthon

10. Schembl2810528

11. Dtxsid50168689

12. Amy32511

13. Zinc4128404

14. Ccg-51589

15. Akos015852798

16. Ac-2140

17. 112gi002

18. As-12391

19. Sy032577

20. Db-014175

21. Ft-0608950

22. 2-(trifluoromethyl)-9h-thioxanthen-9-one #

23. F13485

24. 693t283

25. Sr-01000640881-1

26. W-107892

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₇F₃OS
Molecular Weight	280.27 g/mol
XLogP3	4.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Exact Mass	280.01697050 g/mol
Monoisotopic Mass	280.01697050 g/mol
Topological Polar Surface Area	42.4 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	368
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