CAS 385-00-2

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Also known as: 385-00-2, Benzoic acid, 2,6-difluoro-, 2,6-difluorobenzoicacid, Brn 0973774, Mfcd00002411, 2,6-difluoro-benzoic acid

Molecular Formula

C₇H₄F₂O₂

Molecular Weight

158.10 g/mol

InChI Key

ONOTYLMNTZNAQZ-UHFFFAOYSA-N

FDA UNII

95B9M9KUY5

1 2D Structure

CAS 385-00-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,6-difluorobenzoic acid

2.1.2 InChI

InChI=1S/C7H4F2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)

2.1.3 InChI Key

ONOTYLMNTZNAQZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

95B9M9KUY5

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2,6-difluorobenzoate

2. 2,6-difluorobenzoate Calcium Dihydrate

2.3.2 Depositor-Supplied Synonyms

1. 385-00-2

2. Benzoic Acid, 2,6-difluoro-

3. 2,6-difluorobenzoicacid

4. Brn 0973774

5. Mfcd00002411

6. 2,6-difluoro-benzoic Acid

7. 95b9m9kuy5

8. Nsc-126584

9. Einecs 206-856-3

10. 2,6-difluoro Benzoic Acid

11. Nsc 126584

12. Ai3-63060

13. Nsc126584

14. Benzoic Acid,6-difluoro-

15. 2,6,-difluorobenzoic Acid

16. Unii-95b9m9kuy5

17. 3-09-00-01330 (beilstein Handbook Reference)

18. Schembl260553

19. Dtxsid7075391

20. 2,6-difluorobenzoic Acid, 98%

21. Zinc164540

22. Cs-m0554

23. Difluorobenzoic Acid, 2,6-

24. Stk802604

25. Td1186

26. 2,6-difluorobenzoate Calcium Dihydrate

27. Akos000119515

28. Ac-2898

29. Am62241

30. Bs-3869

31. Sy003297

32. Db-015928

33. D1629

34. Ft-0610648

35. A856661

36. Q-200211

37. 2,6-difluorobenzoic Acid 100 Microg/ml In Acetonitrile

38. F2191-0055

39. Z256708094

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₄F₂O₂
Molecular Weight	158.10 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	158.01793569 g/mol
Monoisotopic Mass	158.01793569 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	151
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