CAS 312-94-7

Chemistry

Chemistry

Also known as: 312-94-7, Alpha,alpha,alpha-trifluoro-o-toluoyl chloride, 2-trifluoromethylbenzoyl chloride, O-trifluoromethylbenzoyl chloride, 2-(trifluoromethyl)benzoylchloride, 2-trifluoromethyl benzoyl chloride

Molecular Formula

C₈H₄ClF₃O

Molecular Weight

208.56 g/mol

InChI Key

MXIUWSYTQJLIKE-UHFFFAOYSA-N

FDA UNII

D01D0B64EQ

1 2D Structure

CAS 312-94-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(trifluoromethyl)benzoyl chloride

2.1.2 InChI

InChI=1S/C8H4ClF3O/c9-7(13)5-3-1-2-4-6(5)8(10,11)12/h1-4H

2.1.3 InChI Key

MXIUWSYTQJLIKE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C(=C1)C(=O)Cl)C(F)(F)F

2.2 Other Identifiers

2.2.1 UNII

D01D0B64EQ

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 312-94-7

2. Alpha,alpha,alpha-trifluoro-o-toluoyl Chloride

3. 2-trifluoromethylbenzoyl Chloride

4. O-trifluoromethylbenzoyl Chloride

5. 2-(trifluoromethyl)benzoylchloride

6. 2-trifluoromethyl Benzoyl Chloride

7. 2-trifluoromethyl-benzoyl Chloride

8. O-(trifluoromethyl)benzoyl Chloride

9. D01d0b64eq

10. Mfcd00000667

11. Nsc-88290

12. Benzoyl Chloride, 2-(trifluoromethyl)-

13. Unii-d01d0b64eq

14. Einecs 206-233-6

15. Nsc 88290

16. 2-(trifluoromethyl)benzene-1-carbonyl Chloride

17. Ec 206-233-6

18. Nciopen2_005226

19. Schembl24201

20. Trifluoromethylbenzoyl Chloride

21. (trifluoromethyl)benzoyl Chloride

22. 2-trifiuoromethylbenzoyl Chloride

23. 2-trifluoromethyl-benzoylchloride

24. Amy8653

25. Dtxsid10185130

26. O-trifluoromethyl Benzoyl Chloride

27. O-trifluoromethyl-benzoyl Chloride

28. Nsc88290

29. 2-(tri-fluoromethyl)benzoyl Chloride

30. 2-(trifluoromethyl) Benzoyl Chloride

31. 2-(trifluoromethyl)-benzoyl Chloride

32. Akos005254892

33. O-trifluoromethyl Benzoic Acid Chloride

34. 2-trifluoromethyl Benzoic Acid Chloride

35. Ac-25992

36. Ps-10749

37. 2-(trifluoromethyl)benzoyl Chloride, 99%

38. Db-048004

39. A5666

40. Ns00020634

41. T1280

42. 2-(trifluoromethyl)-1-benzenecarbonyl Chloride

43. W-106911

44. Q27275913

45. F2190-0081

46. .alpha.,.alpha.,.alpha.-trifluoro-o-toluoyl Chloride

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₄ClF₃O
Molecular Weight	208.56 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	17.1
Heavy Atom Count	13
Formal Charge	0
Complexity	202
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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