CAS 6851-99-6

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Also known as: 6851-99-6, 2'-nitrophenacyl bromide, 2-bromo-1-(2-nitrophenyl)ethanone, 2-nitrophenacyl bromide, O-nitrophenacyl bromide, Bromo-2'-nitroacetophenone

Molecular Formula

C₈H₆BrNO₃

Molecular Weight

244.04 g/mol

InChI Key

SGXUUCSRVVSMGK-UHFFFAOYSA-N

1 2D Structure

CAS 6851-99-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-bromo-1-(2-nitrophenyl)ethanone

2.1.2 InChI

InChI=1S/C8H6BrNO3/c9-5-8(11)6-3-1-2-4-7(6)10(12)13/h1-4H,5H2

2.1.3 InChI Key

SGXUUCSRVVSMGK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 6851-99-6

2. 2'-nitrophenacyl Bromide

3. 2-bromo-1-(2-nitrophenyl)ethanone

4. 2-nitrophenacyl Bromide

5. O-nitrophenacyl Bromide

6. Bromo-2'-nitroacetophenone

7. Ethanone, 2-bromo-1-(2-nitrophenyl)-

8. Mfcd00010294

9. 2-bromo-1-(2-nitro-phenyl)-ethanone

10. 2-bromo-2'-nitro-acetophenone

11. Nsc54389

12. O-nitro Phenacyl Bromide

13. 2-nitro-phenacyl Bromide

14. 2-bromo-2`-nitroacetophenone

15. Schembl220347

16. 2'-nitro-alpha-bromoacetophenone

17. Dtxsid30288152

18. 2'-nitro Phenacyl Bromide

19. Act00697

20. Zinc1685184

21. Bbl103695

22. Nsc-54389

23. Stl557505

24. 2-bromo-2'-nitroacetophenone, 99%

25. Akos004904847

26. 2-bromo-1-(2-nitrophenyl)ethanone #

27. Ac-1658

28. Cs-w002055

29. As-17851

30. Bp-20103

31. A9120

32. Am20041011

33. B3528

34. 851b996

35. At-419/43492654

36. J-508190

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₆BrNO₃
Molecular Weight	244.04 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	242.95311 g/mol
Monoisotopic Mass	242.95311 g/mol
Topological Polar Surface Area	62.9 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	214
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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