CAS 446-17-3

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Chemistry

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Also known as: 446-17-3, Benzoic acid, 2,4,5-trifluoro-, 2,4,5-trifluoro-benzoic acid, Mfcd00013306, 2,4,5-trifluoro benzoic acid, 2,4,5-trifluorobenzoicacid

Molecular Formula

C₇H₃F₃O₂

Molecular Weight

176.09 g/mol

InChI Key

AKAMNXFLKYKFOJ-UHFFFAOYSA-N

1 2D Structure

CAS 446-17-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,4,5-trifluorobenzoic acid

2.1.2 InChI

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

2.1.3 InChI Key

AKAMNXFLKYKFOJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 446-17-3

2. Benzoic Acid, 2,4,5-trifluoro-

3. 2,4,5-trifluoro-benzoic Acid

4. Mfcd00013306

5. 2,4,5-trifluoro Benzoic Acid

6. 2,4,5-trifluorobenzoicacid

7. Schembl363928

8. Akamnxflkykfoj-uhfffaoysa-

9. Dtxsid20334571

10. Zinc164626

11. Act00244

12. 2,4,5-trifluorobenzoic Acid, 99%

13. Akos005063814

14. Ab01123

15. Ac-4008

16. As-9410

17. Cs-w021496

18. Ac-18421

19. Sy009667

20. Db-025757

21. Am20040492

22. Ft-0609805

23. T1586

24. 46t173

25. J-507056

26. F0001-1214

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	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