CAS 3970-40-9

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Also known as: 3970-40-9, 2-chloro-1-methyl-3-nitrobenzene, 2-chloro-3-methylnitrobenzene, 2-chloro-3-nitro toluene, Benzene, 2-chloro-1-methyl-3-nitro-, 4d4mb5fe9p

Molecular Formula

C₇H₆ClNO₂

Molecular Weight

171.58 g/mol

InChI Key

XTSGZXRUCAWXKY-UHFFFAOYSA-N

FDA UNII

4D4MB5FE9P

1 2D Structure

CAS 3970-40-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-chloro-1-methyl-3-nitrobenzene

2.1.2 InChI

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

2.1.3 InChI Key

XTSGZXRUCAWXKY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

4D4MB5FE9P

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 3970-40-9

2. 2-chloro-1-methyl-3-nitrobenzene

3. 2-chloro-3-methylnitrobenzene

4. 2-chloro-3-nitro Toluene

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

6. 4d4mb5fe9p

7. Mfcd00134653

8. Nsc-87550

9. Nsc87550

10. Einecs 223-591-9

11. Unii-4d4mb5fe9p

12. 2-?chloro-?3-?nitrotoluene

13. Schembl541391

14. 2-chloro-3-nitrotoluene, 98%

15. Dtxsid90192786

16. Act13425

17. Zinc1562148

18. 2-chloro-1-methyl-3-nitro-benzene

19. Nsc 87550

20. Akos005145648

21. Am62204

22. Cs-w002415

23. Ps-5584

24. Ac-25928

25. Bp-12785

26. Sy015141

27. Db-023979

28. A6630

29. Ft-0635084

30. Aj-797/43492847

31. J-508683

32. 2-chloro-1-methyl-3-nitro-benzene;2-chloro-3-nitrotoluene

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₆ClNO₂
Molecular Weight	171.58 g/mol
XLogP3	2.7
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

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