CAS 699-90-1

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Also known as: 699-90-1, 3-fluoro-2-methyl-benzoic acid, 2-methyl-3-fluoro benzoic acid, Benzoic acid, 3-fluoro-2-methyl-, Mfcd00075246, 3-fluoro-2-methylbenzoicacid

Molecular Formula

C₈H₇FO₂

Molecular Weight

154.14 g/mol

InChI Key

XMKZAIHFVHJGPV-UHFFFAOYSA-N

1 2D Structure

CAS 699-90-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-fluoro-2-methylbenzoic acid

2.1.2 InChI

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

2.1.3 InChI Key

XMKZAIHFVHJGPV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=CC=C1F)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 699-90-1

2. 3-fluoro-2-methyl-benzoic Acid

3. 2-methyl-3-fluoro Benzoic Acid

4. Benzoic Acid, 3-fluoro-2-methyl-

5. Mfcd00075246

6. 3-fluoro-2-methylbenzoicacid

7. 6-fluortoluylsaure

8. Nsc60050

9. Schembl504015

10. 2-methyl-3-fluorobenzoic Acid

11. Dtxsid40289271

12. Zinc389630

13. Act05406

14. Bbl100623

15. Cl8085

16. Nsc 60050

17. Nsc-60050

18. Stl554417

19. 3-fluoro-2-methylbenzoic Acid, 99%

20. Akos005254723

21. Ac-3977

22. Cs-w009095

23. Fs-2196

24. Sy017155

25. 2-(3-fluoro-phenyl)-1h-imidazole

26. Db-031122

27. A9250

28. Am20050126

29. Ft-0632839

30. 699f901

31. J-512459

32. Z1741968426

2.3 Create Date

2005-03-26

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

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