1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-methylbenzene-1,3-diol

2.1.2 InChI

InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3

2.1.3 InChI Key

FNYDIAAMUCQQDE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 4-methylbenzene-1,3-diol

2. 496-73-1

3. 2,4-dihydroxytoluene

4. 1,3-benzenediol, 4-methyl-

5. Chembl3828450

6. Mfcd00016452

7. 2,4-dihydroxyphenylmethane

8. 4-methyl-1,3-benzenediol

9. Einecs 207-827-8

10. 2,4-dihydroxy-toluene

11. 4-methylresorcinol, 97%

12. Schembl63180

13. Ghl.pd_mitscher_leg0.301

14. Dtxsid2060092

15. Albb-023628

16. Amy38375

17. Zinc4530928

18. Bdbm50187504

19. Akos015890686

20. Cs-w005468

21. Gs-3775

22. Sy110464

23. Db-006876

24. Ft-0632229

25. M2248

26. A827790

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₇H₈O₂
Molecular Weight	124.14 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	124.052429494 g/mol
Monoisotopic Mass	124.052429494 g/mol
Topological Polar Surface Area	40.5 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	92.9
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

4-Methylresorcinol, 97%