CAS 385-02-4

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Also known as: 385-02-4, 6-fluoro-2-nitrobenzoic acid, 2-fluoro-6-nitrobenzoicacid, Benzoic acid, 2-fluoro-6-nitro-, 2-fluoro-6-nitro-benzoic acid, Mfcd01862079

Molecular Formula

C₇H₄FNO₄

Molecular Weight

185.11 g/mol

InChI Key

MPDZCNPDHUUPRL-UHFFFAOYSA-N

1 2D Structure

CAS 385-02-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-fluoro-6-nitrobenzoic acid

2.1.2 InChI

InChI=1S/C7H4FNO4/c8-4-2-1-3-5(9(12)13)6(4)7(10)11/h1-3H,(H,10,11)

2.1.3 InChI Key

MPDZCNPDHUUPRL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C(=C1)F)C(=O)O)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 385-02-4

2. 6-fluoro-2-nitrobenzoic Acid

3. 2-fluoro-6-nitrobenzoicacid

4. Benzoic Acid, 2-fluoro-6-nitro-

5. 2-fluoro-6-nitro-benzoic Acid

6. Mfcd01862079

7. 2-carboxy-3-fluoronitrobenzene

8. 6-fluoro-nitrobenzoic Acid

9. Schembl355378

10. 2-fluoro-6-nitrobenzoic Acid #

11. Dtxsid20345324

12. Act00237

13. Bcp01141

14. Zinc2386501

15. Ac-880

16. Bbl103245

17. Stl557055

18. Akos005063885

19. Cs-w002848

20. Gs-3528

21. Sy002689

22. 2-fluoro-6-nitrobenzoic Acid, Aldrichcpr

23. Db-006132

24. A6520

25. Am20050557

26. F1107

27. Ft-0601395

28. 385f024

29. J-509500

30. 2-fluoro-6-nitro-benzoic Acid;2-fluoro-6-nitrobenzoic Acid

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₇H₄FNO₄
Molecular Weight	185.11 g/mol
XLogP3	1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	185.01243577 g/mol
Monoisotopic Mass	185.01243577 g/mol
Topological Polar Surface Area	83.1 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	227
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