CAS 2252-50-8

1 2D Structure

CAS 2252-50-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-chloro-5-fluorobenzoic acid

2.1.2 InChI

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

2.1.3 InChI Key

MIZKCMSSYVUZKD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2252-50-8

2. 2-chloro-5-fluorobenzoicacid

3. 2-chloro-5-fluoro-benzoic Acid

4. 2-chloro-5-fluoro Benzoic Acid

5. Mfcd00156967

6. 5-fluoro-2-chlorobenzoic Acid

7. Nsc190631

8. 2-chloro5-fluorobenzoic Acid

9. Schembl786240

10. Dtxsid40307282

11. Act11974

12. Zinc1732233

13. Stk802600

14. Akos005259289

15. Ab04161

16. Ac-3929

17. Am62233

18. Bs-3947

19. Cs-w002454

20. Nsc 190631

21. Nsc-190631

22. Ncgc00330744-01

23. Sy019215

24. 2-chloro-5-fluorobenzoic Acid, Aldrichcpr

25. Db-011388

26. A4822

27. Ft-0634168

28. Ab01325247-02

29. Z1741959397

2.3 Create Date

2005-03-26

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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