CAS 603-80-5

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Also known as: 603-80-5, 3-hydroxy-o-toluic acid, 3-hydroxy-2-methyl benzoic acid, 3,2-cresotic acid, 2-methyl-3-hydroxybenzoic acid, Benzoic acid, 3-hydroxy-2-methyl-

Molecular Formula

C₈H₈O₃

Molecular Weight

152.15 g/mol

InChI Key

RIERSGULWXEJKL-UHFFFAOYSA-N

1 2D Structure

CAS 603-80-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-hydroxy-2-methylbenzoic acid

2.1.2 InChI

InChI=1S/C8H8O3/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,9H,1H3,(H,10,11)

2.1.3 InChI Key

RIERSGULWXEJKL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=CC=C1O)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 603-80-5

2. 3-hydroxy-o-toluic Acid

3. 3-hydroxy-2-methyl Benzoic Acid

4. 3,2-cresotic Acid

5. 2-methyl-3-hydroxybenzoic Acid

6. Benzoic Acid, 3-hydroxy-2-methyl-

7. Mfcd00671541

8. 3-hydroxy-2-methylbenzoicacid

9. 3-hydroxy-2-methyl-benzoic Acid

10. Kresolsaure

11. Nsc73133

12. Methyl 3-hydroxybenzoic Acid

13. Nciopen2_000440

14. Schembl25755

15. 2-fluoro-4-biphenylboronicacid

16. Dtxsid50291103

17. Zinc1698894

18. Nsc-73133

19. Akos006230194

20. Ac-2546

21. Am82925

22. Cs-w019788

23. Fs-3157

24. Sy001962

25. Ft-0615805

26. Ft-0669764

27. H0885

28. 603h805

29. Q27464394

30. Pf0

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₈O₃
Molecular Weight	152.15 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	152.047344113 g/mol
Monoisotopic Mass	152.047344113 g/mol
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	155
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