CAS 394-30-9

1 2D Structure

CAS 394-30-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-chloro-2-fluorobenzoic acid

2.1.2 InChI

InChI=1S/C7H4ClFO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)

2.1.3 InChI Key

WGAVMKXCDMQVNF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1Cl)C(=O)O)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 394-30-9

2. 2-fluoro-5-chlorobenzoic Acid

3. Benzoic Acid, 5-chloro-2-fluoro-

4. 5-chloro-2-fluoro-benzoic Acid

5. Mfcd00665762

6. Schembl283203

7. 5-chloro-2- Fluorobenzoic Acid

8. Dtxsid60371425

9. Zinc403961

10. Act00574

11. Bbl100255

12. Stl169010

13. 5-chloro-2-fluorobenzoic Acid, 97%

14. Akos001274850

15. Ab06694

16. Bs-3949

17. Cs-w002658

18. Ncgc00337407-01

19. Sy017058

20. Db-007006

21. A6598

22. Am20100040

23. Ft-0620242

24. En300-21731

25. Ab01329667-02

26. 394c309

27. W-202625

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₇H₄ClFO₂
Molecular Weight	174.55 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	173.9883852 g/mol
Monoisotopic Mass	173.9883852 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	163
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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