4CH-013924

1 2D Structure

4CH-013924

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,3,6-trifluorobenzoic acid

2.1.2 InChI

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

2.1.3 InChI Key

MGUPHQGQNHDGNK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 2,3,6-tri-fluorobenzoic Acid

2.2.2 Depositor-Supplied Synonyms

1. 2358-29-4

2. 2,3,6-trifluorobenzoicacid

3. 2,5,6-trifluorobenzoic Acid

4. Benzoic Acid, 2,3,6-trifluoro-

5. 2,3,6-trifluoro-benzoic Acid

6. Mfcd00002409

7. Schembl365563

8. Dtxsid00334236

9. Zinc389505

10. Act12077

11. Albb-006400

12. Stk503895

13. 2,3,6-trifluorobenzoic Acid, 99%

14. Akos005762870

15. Ac-4007

16. Am62236

17. Cs-w008212

18. As-15000

19. Db-046189

20. Ft-0609481

21. T1456

22. A20080

23. J-506896

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

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