CAS 56433-01-3

1 2D Structure

CAS 56433-01-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(bromomethyl)-1-chloro-3-nitrobenzene

2.1.2 InChI

InChI=1S/C7H5BrClNO2/c8-4-5-6(9)2-1-3-7(5)10(11)12/h1-3H,4H2

2.1.3 InChI Key

MAIVNONTLACJOK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 56433-01-3

2. 6-chloro-2-nitrobenzyl Bromide

3. 2-chloro-6-nitrobenzyl Bromide

4. Einecs 260-179-8

5. 6-chloro-2-nitrobenzylbromide

6. Benzene, 2-(bromomethyl)-1-chloro-3-nitro-

7. Schembl844236

8. Niosh/cy9039000

9. Dtxsid80204988

10. Albb-031718

11. Zinc6091668

12. Alpha-bromo-2-chloro-6-nitrotoluene

13. Benzyl Bromide, 2-chloro-6-nitro-

14. Mfcd00055408

15. Stl182766

16. Tl 351

17. Akos000369893

18. Toluene, Alpha-bromo-2-chloro-6-nitro-

19. Ac-23851

20. As-39158

21. Am20080599

22. Cy90390000

23. Ft-0757431

24. 2-(bromomethyl)-1-chloranyl-3-nitro-benzene

25. Benzene, 1-(bromomethyl)-2-chloro-6-nitro-

26. 433b013

27. A831046

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₇H₅BrClNO₂
Molecular Weight	250.48 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	248.91922 g/mol
Monoisotopic Mass	248.91922 g/mol
Topological Polar Surface Area	45.8 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	173
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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