CAS 434-75-3

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Also known as: 434-75-3, Benzoic acid, 2-chloro-6-fluoro-, Mfcd00002417, Euq5bp41s0, Gnf-pf-2650, Nsc-190689

Molecular Formula

C₇H₄ClFO₂

Molecular Weight

174.55 g/mol

InChI Key

XNTIGDVFBDJLTQ-UHFFFAOYSA-N

FDA UNII

EUQ5BP41S0

1 2D Structure

CAS 434-75-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-chloro-6-fluorobenzoic acid

2.1.2 InChI

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

2.1.3 InChI Key

XNTIGDVFBDJLTQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

EUQ5BP41S0

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 434-75-3

2. Benzoic Acid, 2-chloro-6-fluoro-

3. Mfcd00002417

4. Euq5bp41s0

5. Gnf-pf-2650

6. Nsc-190689

7. 2-chloro-6-fluorobenzoicacid

8. Unii-euq5bp41s0

9. 2-fluoro-6-chlorobenzoic Acid

10. 2-chloro-6-fluoro-benzoic Acid

11. Einecs 207-105-2

12. Nsc190689

13. Schembl695459

14. 6-chloro-2-fluorobenzoic Acid

15. Chembl578940

16. 2-fluoro-6-chloro Benzoic Acid

17. Dtxsid20195841

18. Zinc156274

19. Stk398235

20. 2-chloro-6-fluorobenzoic Acid, 97%

21. Akos000118801

22. Bs-3946

23. Cs-w017484

24. Nsc 190689

25. Ac-10140

26. Sy014386

27. Db-031106

28. Am20060105

29. Ft-0611853

30. 34c753

31. D70892

32. A826292

33. W-106225

34. Q27277374

35. F2191-0058

36. Z1258992601

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₄ClFO₂
Molecular Weight	174.55 g/mol
XLogP3	2.1
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