1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(2-bromoacetyl)-2-hydroxybenzaldehyde

2.1.2 InChI

InChI=1S/C9H7BrO3/c10-4-9(13)6-1-2-8(12)7(3-6)5-11/h1-3,5,12H,4H2

2.1.3 InChI Key

LPSGRBXPXIPMPF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1C(=O)CBr)C=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 115787-50-3

2. 5-bromoacetyl-2-hydroxybenzaldehyde

3. 5-(2-bromoacetyl)-2-hydroxybenzaldehyde;5-(2-bromoacetyl)-2-hydroxybenzaldehyde

4. Schembl455393

5. 5-(bromoacetyl)salicylaldehyde

6. Amy7399

7. Dtxsid80449317

8. Bromoacetyl)-2-hydroxybenzaldehyde

9. Bcp17242

10. Cs-m2582

11. Mfcd09833486

12. Zinc22009364

13. 5-(bromoacetyl)-2-hydroxybenzaldehyde

14. Akos015908588

15. Ac-30030

16. Ds-17980

17. 5-(2-bromo-acetyl)-2-hydroxy-benzaldehyde

18. Benzaldehyde, 5-(2-bromoacetyl)-2-hydroxy-

19. C3294

20. Ft-0742890

21. 787b503

22. A893816

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₇BrO₃
Molecular Weight	243.05 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	54.4
Heavy Atom Count	13
Formal Charge	0
Complexity	205
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

CAS 115787-50-3