CAS 578-39-2

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Also known as: 578-39-2, 4-hydroxy-o-toluic acid, 4,2-cresotic acid, Benzoic acid, 4-hydroxy-2-methyl-, 2-methyl-4-hydroxybenzoic acid, U4nmg5ah8r

Molecular Formula

C₈H₈O₃

Molecular Weight

152.15 g/mol

InChI Key

BBMFSGOFUHEVNP-UHFFFAOYSA-N

FDA UNII

U4NMG5AH8R

4-hydroxy-2-methylbenzoic acid is a natural product found in Dipsacus laciniatus with data available.

1 2D Structure

CAS 578-39-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-hydroxy-2-methylbenzoic acid

2.1.2 InChI

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

2.1.3 InChI Key

BBMFSGOFUHEVNP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

U4NMG5AH8R

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 578-39-2

2. 4-hydroxy-o-toluic Acid

3. 4,2-cresotic Acid

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

5. 2-methyl-4-hydroxybenzoic Acid

6. U4nmg5ah8r

7. Mfcd02182261

8. Nsc-85496

9. 4-hydroxy-2-methylbenzoicacid

10. 2-methyl-4-hydroxybenzoicacid

11. 4-hydroxy-2-methyl-benzoic Acid

12. Nsc85496

13. Einecs 209-422-1

14. Nsc 85496

15. Unii-u4nmg5ah8r

16. Methyl P-hydroxybenzoic Acid

17. Schembl39526

18. Chembl4250257

19. Para-hydroxy-methyl-benzoic Acid

20. 4-hydroxy-2-methyl Benzoic Acid

21. Dtxsid10206490

22. Chebi:167791

23. Bcp24571

24. Zinc4266368

25. (4-propoxy-3-methylphenyl)boronicacid

26. Akos005256094

27. 4-hydroxy-2-methylbenzoic Acid, 98%

28. Ac-7750

29. Cs-w016305

30. Fs-3561

31. Sy014356

32. Am20060677

33. Ft-0651272

34. H1311

35. J-515477

2.4 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

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