CAS 61079-72-9

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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

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 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	186
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