CAS 23876-13-3

1 2D Structure

CAS 23876-13-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2-methyl-3-nitrophenyl)methanol

2.1.2 InChI

InChI=1S/C8H9NO3/c1-6-7(5-10)3-2-4-8(6)9(11)12/h2-4,10H,5H2,1H3

2.1.3 InChI Key

QJANIQCEDPJNLO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=CC=C1[N+](=O)[O-])CO

2.2 Other Identifiers

2.2.1 UNII

1EX8SC1ETW

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 23876-13-3

2. (2-methyl-3-nitrophenyl)methanol

3. 2-methyl-3-nitrobenzylalcohol

4. Benzenemethanol, 2-methyl-3-nitro-

5. 1ex8sc1etw

6. 2-methyl-3-nitrobenzenemethanol

7. Einecs 245-923-1

8. (2-methyl-3-nitro-phenyl)-methanol

9. Unii-1ex8sc1etw

10. Schembl715298

11. 2-methyl-3-nitrophenylmethanol

12. 2-methyl-3-nitro Benzylalcohol

13. Dalc2-h_000050

14. 2-methyl-3-nitro Benzyl Alcohol

15. Dtxsid20178578

16. Zinc2567947

17. (2-methyl-3-nitrophenyl)methanol #

18. Mfcd00007166

19. Akos009156888

20. 2-methyl-3-nitrobenzyl Alcohol, 99%

21. 3-hydroxymethyl-2-methyl-1-nitrobenzene

22. As-17900

23. Db-021338

24. Am20030418

25. Cs-0097438

26. Ft-0638363

27. A816957

28. J-015255

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₈H₉NO₃
Molecular Weight	167.16 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	167.058243149 g/mol
Monoisotopic Mass	167.058243149 g/mol
Topological Polar Surface Area	66 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	166
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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CAS 23876-13-3

Chemistry

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