4CH-017851

1 2D Structure

4CH-017851

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-fluoro-2-methylbenzoic acid

2.1.2 InChI

InChI=1S/C8H7FO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)

2.1.3 InChI Key

KDXOONIQRUZGSY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=CC(=C1)F)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 321-21-1

2. 4-fluoro-o-toluic Acid

3. 2-methyl-4-fluorobenzoic Acid

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

5. 4-fluoro-2-methyl-benzoic Acid

6. Mfcd04115880

7. 4-fluoro-2-methylbenzoicacid

8. Schembl543572

9. Ambz0018

10. 4-fluoro-2-methyl Benzoic Acid

11. Dtxsid40397486

12. Act12039

13. Bcp24604

14. Zinc2527803

15. Ck2191

16. 4-fluoro-2-methylbenzoic Acid, 95%

17. Akos005063937

18. Ac-3980

19. Fs-2198

20. Sy006136

21. Db-031135

22. A1634

23. Am20061239

24. Cs-0020153

25. F0559

26. Ft-0631950

27. Ae-562/43053313

28. J-018641

29. J-515345

2.3 Create Date

2005-09-12

3 Chemical and Physical Properties

Molecular Formula	C₈H₇FO₂
Molecular Weight	154.14 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	154.04300762 g/mol
Monoisotopic Mass	154.04300762 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	158
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

CAS 321-21-1 manufacturers and suppliers on PharmaCompass

4CH-017851

Chemistry

What are you looking for?