CAS 102940-86-3

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Also known as: 102940-86-3, 2-chloro-3-fluorobenzoicacid, Benzoic acid, 2-chloro-3-fluoro-, Mfcd00973903, 2-chloro-3-fluoro-benzoic acid, Nsc190300

Molecular Formula

C₇H₄ClFO₂

Molecular Weight

174.55 g/mol

InChI Key

WJYAYXKXZNITAZ-UHFFFAOYSA-N

1 2D Structure

CAS 102940-86-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-chloro-3-fluorobenzoic acid

2.1.2 InChI

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

2.1.3 InChI Key

WJYAYXKXZNITAZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 102940-86-3

2. 2-chloro-3-fluorobenzoicacid

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

4. Mfcd00973903

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

6. Nsc190300

7. Schembl333947

8. Dtxsid30307155

9. Bis-(4-fluororphenyl)-acetic Acid

10. Act07317

11. Zinc1732023

12. Bbl100739

13. Cl8034

14. Stl554533

15. 2-chloranyl-3-fluoranyl-benzoic Acid

16. Akos005145855

17. Ac-3927

18. Cs-w017481

19. Nsc-190300

20. Ps-8624

21. Sy019211

22. 2-chloro-3-fluorobenzoic Acid, Aldrichcpr

23. Db-006043

24. A1830

25. Am20060104

26. Ft-0642510

27. 940c863

28. A802346

29. J-508654

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