CAS 121602-93-5

1 2D Structure

CAS 121602-93-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,4,5-trifluorobenzoic acid

2.1.2 InChI

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

2.1.3 InChI Key

VJMYKESYFHYUEQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 121602-93-5

2. 3,4,5-trifluorobenzoicacid

3. Benzoic Acid, 3,4,5-trifluoro-

4. Mfcd00074962

5. 3,4,5-trifluoro Benzoic Acid

6. 3,4,5-trifluoro-benzoic Acid

7. 255875-61-7

8. Schembl221480

9. 3,4,5-trifluorobenzoyl Alcohol

10. Dtxsid50357399

11. Zinc389550

12. Act12080

13. Bbl011907

14. Stk802603

15. 3,4,5-trifluorobenzoic Acid, 98%

16. Akos005614418

17. Ac-4010

18. Am61303

19. Cs-w001340

20. As-14504

21. Sy022899

22. Db-025340

23. Ft-0602378

24. T1640

25. En300-68819

26. 3,4,5-trifluorobenzoic Acid 121602-93-5

27. 602t935

28. J-511109

29. Z1259273160

2.3 Create Date

2005-07-09

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

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CAS 121602-93-5

Chemistry

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