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Also known as: 61079-72-9, 2,3,4-trifluorobenzoicacid, Mfcd00061232, Benzoic acid, 2,3,4-trifluoro-, Nsc190684, 2,3 4-trifluorobenzoic acid
Molecular Formula
C7H3F3O2
Molecular Weight
176.09  g/mol
InChI Key
WEPXLRANFJEOFZ-UHFFFAOYSA-N

CAS 61079-72-9
1 2D Structure

CAS 61079-72-9

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2,3,4-trifluorobenzoic acid
2.1.2 InChI
InChI=1S/C7H3F3O2/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2H,(H,11,12)
2.1.3 InChI Key
WEPXLRANFJEOFZ-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC(=C(C(=C1C(=O)O)F)F)F
2.2 Synonyms
2.2.1 MeSH Synonyms

1. 2,3,4-tri-fluoro-benzoic Acid

2.2.2 Depositor-Supplied Synonyms

1. 61079-72-9

2. 2,3,4-trifluorobenzoicacid

3. Mfcd00061232

4. Benzoic Acid, 2,3,4-trifluoro-

5. Nsc190684

6. 2,3 4-trifluorobenzoic Acid

7. Schembl241797

8. 2,3,4-trifluoro-benzoic Acid

9. Dtxsid70307311

10. Zinc156270

11. Act12075

12. Bbl011834

13. Stk802569

14. 2,3,4-trifluorobenzoic Acid, 98%

15. Akos005063936

16. Ac-2524

17. Nsc 190684

18. Nsc-190684

19. Ncgc00336980-01

20. As-11581

21. Sy001815

22. Db-019657

23. Am20040850

24. Cs-0017141

25. Ft-0609380

26. T1867

27. Ab01330199-02

28. J-506865

29. F0001-1603

2.3 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 176.09 g/mol
Molecular Formula C7H3F3O2
XLogP31.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass176.00851382 g/mol
Monoisotopic Mass176.00851382 g/mol
Topological Polar Surface Area37.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity186
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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