CAS 161957-55-7

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Also known as: 161957-55-7, 2-fluoro-3-chlorobenzoic acid, 3-chloro-2-fluorobenzoicacid, 3-chloro-2-fluoro-benzoic acid, Mfcd00042506, 3-chloro-2-fluoro benzoic acid

Molecular Formula

C₇H₄ClFO₂

Molecular Weight

174.55 g/mol

InChI Key

FCSSYEWURMTUSM-UHFFFAOYSA-N

1 2D Structure

CAS 161957-55-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-chloro-2-fluorobenzoic acid

2.1.2 InChI

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

2.1.3 InChI Key

FCSSYEWURMTUSM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 161957-55-7

2. 2-fluoro-3-chlorobenzoic Acid

3. 3-chloro-2-fluorobenzoicacid

4. 3-chloro-2-fluoro-benzoic Acid

5. Mfcd00042506

6. 3-chloro-2-fluoro Benzoic Acid

7. Nsc190683

8. Schembl401838

9. Zinc403972

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

11. Act00854

12. 3-chloro-2-fluorobenzoic Acid, 98%

13. Akos005255074

14. Ab01929

15. Ac-1904

16. Cs-w017482

17. Nsc-190683

18. Ps-8620

19. Sy014701

20. Db-031115

21. Am20030089

22. Ft-0615338

23. A19976

24. 957c557

25. J-512186

26. F8880-1898

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₄ClFO₂
Molecular Weight	174.55 g/mol
XLogP3	2.2
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