CAS 43229-01-2

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Also known as: 43229-01-2, 2-bromo-4'-benzyloxy-3'-nitroacetophenone, 2-bromo-1-(3-nitro-4-phenylmethoxyphenyl)ethanone, 1-(4-benzyloxy-3-nitrophenyl)-2-bromoethanone, Mfcd06797599, 1-(4-benzyloxy-3-nitro-phenyl)-2-bromo-ethanone

Molecular Formula

C₁₅H₁₂BrNO₄

Molecular Weight

350.16 g/mol

InChI Key

PBAAKBQGBSUCTG-UHFFFAOYSA-N

1 2D Structure

CAS 43229-01-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-bromo-1-(3-nitro-4-phenylmethoxyphenyl)ethanone

2.1.2 InChI

InChI=1S/C15H12BrNO4/c16-9-14(18)12-6-7-15(13(8-12)17(19)20)21-10-11-4-2-1-3-5-11/h1-8H,9-10H2

2.1.3 InChI Key

PBAAKBQGBSUCTG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)COC2=C(C=C(C=C2)C(=O)CBr)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 43229-01-2

2. 2-bromo-4'-benzyloxy-3'-nitroacetophenone

3. 2-bromo-1-(3-nitro-4-phenylmethoxyphenyl)ethanone

4. 1-(4-benzyloxy-3-nitrophenyl)-2-bromoethanone

5. Mfcd06797599

6. 1-(4-benzyloxy-3-nitro-phenyl)-2-bromo-ethanone

7. 2-bromo-4-benzyloxy-3-nitroacetophenone

8. 4-benzyloxy-3-nitro-alpha-bromoacetophenone

9. 2-bromo-1-[3-nitro-4-(phenylmethoxy)phenyl]-ethanone

10. Schembl273831

11. Amy7212

12. Dtxsid90454831

13. Act00898

14. Bcp12417

15. Zinc22011955

16. Akos000282823

17. Ab29701

18. Cs-w020202

19. Ac-22049

20. Ds-16230

21. Sy102440

22. Db-051059

23. Ft-0639841

24. 4'-benzyloxy-3'-nitro-alpha-bromoacetophenone

25. 229b012

26. A826228

27. 1-[4-(benzyloxy)-3-nitrophenyl]-2-bromoethan-1-one

28. 2-bromo-4'-benzyloxy-3'-nitroacetophenone;1-(4-(benzyloxy)-3-nitrophenyl)-2-bromoethanone

29. 2-bromo-4 Inverted Exclamation Mark -benzyloxy-3 Inverted Exclamation Mark -nitroacetophenone

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₂BrNO₄
Molecular Weight	350.16 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	348.99497 g/mol
Monoisotopic Mass	348.99497 g/mol
Topological Polar Surface Area	72.1 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	365
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