CAS 28314-80-9

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Also known as: 28314-80-9, Benzoic acid, 2,4,6-trifluoro-, 2,4,6-trifluorobenzoicacid, Mfcd00042398, 2,4,6-trifluorobenzoic acid the derivatives, 2,4,6-trifluorobenzioc acid

Molecular Formula

C₇H₃F₃O₂

Molecular Weight

176.09 g/mol

InChI Key

SJZATRRXUILGHH-UHFFFAOYSA-N

1 2D Structure

CAS 28314-80-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,4,6-trifluorobenzoic acid

2.1.2 InChI

InChI=1S/C7H3F3O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H,11,12)

2.1.3 InChI Key

SJZATRRXUILGHH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(C=C(C(=C1F)C(=O)O)F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 28314-80-9

2. Benzoic Acid, 2,4,6-trifluoro-

3. 2,4,6-trifluorobenzoicacid

4. Mfcd00042398

5. 2,4,6-trifluorobenzoic Acid The Derivatives

6. 2,4,6-trifluorobenzioc Acid

7. C7h3f3o2

8. 2.4.6-trifluorbenzoesaeure

9. Schembl288979

10. 2,4,6-triflluorobenzoic Acid

11. 2,4,6-trifluoro-benzoic Acid

12. Dtxsid50334327

13. 2,4,6-f3c6h2cooh

14. Zinc389658

15. Act12079

16. 2,4,6-trifluorobenzoic Acid, 98%

17. Akos000152490

18. Ac-4009

19. Benzoic Acid,2,4,6-trifluoro

20. Cs-w002210

21. Wt82278

22. Cs-11287

23. Mesoxalicacidmonohydratedisodiumsalt

24. Sy014352

25. Db-030782

26. Am20040089

27. Ft-0609862

28. T2409

29. En300-67167

30. J-507075

31. 2,3-dihydroxy Naphthalene-6-sodium Sulfonate(dihydroxy R Salt)

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₇H₃F₃O₂
Molecular Weight	176.09 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	176.00851382 g/mol
Monoisotopic Mass	176.00851382 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	174
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