CAS 13290-74-9

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Also known as: 13290-74-9, 1-chloro-2-methyl-4-nitrobenzene, Benzene, 1-chloro-2-methyl-4-nitro-, 4-chloro-3-methylnitrobenzene, 1-chloro-2-methyl-4-nitro-benzene, Einecs 236-306-8

Molecular Formula

C₇H₆ClNO₂

Molecular Weight

171.58 g/mol

InChI Key

BGDCQZFFNFXYQC-UHFFFAOYSA-N

1 2D Structure

CAS 13290-74-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-chloro-2-methyl-4-nitrobenzene

2.1.2 InChI

InChI=1S/C7H6ClNO2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-4H,1H3

2.1.3 InChI Key

BGDCQZFFNFXYQC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 13290-74-9

2. 1-chloro-2-methyl-4-nitrobenzene

3. Benzene, 1-chloro-2-methyl-4-nitro-

4. 4-chloro-3-methylnitrobenzene

5. 1-chloro-2-methyl-4-nitro-benzene

6. Einecs 236-306-8

7. Mfcd00041430

8. 3-nitro-6-chlorotoluene

9. 2-methyl-4-nitrochlorobenzene

10. 2-chloro-5-nitroluene

11. 5-nitro-2-chlorotoluene

12. 2-chloro-5-nitro-toluene

13. Schembl305393

14. Dtxsid8065402

15. Amy21850

16. Zinc2168543

17. 1-chloranyl-2-methyl-4-nitro-benzene

18. Akos005134013

19. As-11892

20. Sy020693

21. Db-023723

22. 2-chloro-5-nitrotoluene, >=99.0% (gc)

23. C1233

24. Cs-0010836

25. Ft-0611839

26. En300-39500

27. O10395

28. A806523

29. Ae-562/40182212

30. W-108306

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₇H₆ClNO₂
Molecular Weight	171.58 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	171.0087061 g/mol
Monoisotopic Mass	171.0087061 g/mol
Topological Polar Surface Area	45.8 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	157
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