CAS 2252-51-9

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Also known as: 2252-51-9, Benzoic acid, 2-chloro-4-fluoro-, 2-chloro-4-fluoro-benzoic acid, Mfcd00010615, 2-chloro-4-fluoro benzoic acid, 2-chloro-4-fluorobenzoicacid

Molecular Formula

C₇H₄ClFO₂

Molecular Weight

174.55 g/mol

InChI Key

GRPWQLDSGNZEQE-UHFFFAOYSA-N

1 2D Structure

CAS 2252-51-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-chloro-4-fluorobenzoic acid

2.1.2 InChI

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

2.1.3 InChI Key

GRPWQLDSGNZEQE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2252-51-9

2. Benzoic Acid, 2-chloro-4-fluoro-

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

4. Mfcd00010615

5. 2-chloro-4-fluoro Benzoic Acid

6. 2-chloro-4-fluorobenzoicacid

7. 2-chloro-4-fluor Obenzoic Acid

8. Einecs 218-845-0

9. Schembl195310

10. 2-chloro 4-fluoro Benzoic Acid

11. 4-fluoro-2-chloro-benzoic Acid

12. Amy7722

13. Dtxsid90177038

14. Zinc404792

15. Act11973

16. Cs-d1753

17. Stl169009

18. 2-chloro-4-fluorobenzoic Acid, 99%

19. Akos000120087

20. Ac-3928

21. Bs-3950

22. Pb47601

23. Sy005366

24. Db-011385

25. Ft-0611760

26. P16531

27. W-107468

28. F2191-0039

29. Z1262254164

2.3 Create Date

2005-03-27

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