CAS 1201-31-6

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Also known as: 1201-31-6, Benzoic acid, tetrafluoro-, 2,3,4,5-tetrafluoro benzoic acid, Mfcd00009613, Benzoic acid, 2,3,4,5-tetrafluoro-, Tetrafluorobenzoic acid

Molecular Formula

C₇H₂F₄O₂

Molecular Weight

194.08 g/mol

InChI Key

SFKRXQKJTIYUAG-UHFFFAOYSA-N

1 2D Structure

CAS 1201-31-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,3,4,5-tetrafluorobenzoic acid

2.1.2 InChI

InChI=1S/C7H2F4O2/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H,(H,12,13)

2.1.3 InChI Key

SFKRXQKJTIYUAG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 2,3,4,5-tetra Fba

2.2.2 Depositor-Supplied Synonyms

1. 1201-31-6

2. Benzoic Acid, Tetrafluoro-

3. 2,3,4,5-tetrafluoro Benzoic Acid

4. Mfcd00009613

5. Benzoic Acid, 2,3,4,5-tetrafluoro-

6. Tetrafluorobenzoic Acid

7. Nsc168728

8. Schembl503374

9. 2,3,4,5-tetrafluorobenzoicacid

10. Sfkrxqkjtiyuag-uhfffaoysa-

11. 2,3,4,5-tetrafluorbenzoic Acid

12. Dtxsid80304992

13. Zinc164939

14. 2,3,4,5-tetrafluoro-benzoic Acid

15. Act12290

16. 2,3,4,5-?tetrafluorobenzoic Acid

17. Tetrafluoro(2,3,4,5-)benzoic Acid

18. Akos001042135

19. Nsc 168728

20. Nsc-168728

21. 2,3,4,5-tetrafluorobenzoic Acid, 99%

22. Ac-10648

23. As-10827

24. Sy004714

25. Db-049808

26. Am20060904

27. Cs-0092457

28. Ft-0609343

29. T1395

30. 01t316

31. A20446

32. D70864

33. J-506850

34. F0293-0125

35. 2,3,4,5-tetrafluorobenzoic;2,3,4,5-tetrafluorobenzoicacid

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₂F₄O₂
Molecular Weight	194.08 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	193.99909195 g/mol
Monoisotopic Mass	193.99909195 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	211
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