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Home Halogens Ethyl 6-bromocoumarin-3-carboxylate

Ethyl 6-bromocoumarin-3-carboxylate

CAS No.:
2199-90-8
Catalog Number:
AG003QD9
Molecular Formula:
C12H9BrO4
Molecular Weight:
297.1015
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
98%
In Stock USA
United States
$38
- +
5g
98%
In Stock USA
United States
$118
- +
25g
98%
In Stock USA
United States
$390
- +
Product Description
Catalog Number:
AG003QD9
Chemical Name:
Ethyl 6-bromocoumarin-3-carboxylate
CAS Number:
2199-90-8
Molecular Formula:
C12H9BrO4
Molecular Weight:
297.1015
MDL Number:
MFCD00124584
IUPAC Name:
ethyl 6-bromo-2-oxochromene-3-carboxylate
InChI:
InChI=1S/C12H9BrO4/c1-2-16-11(14)9-6-7-5-8(13)3-4-10(7)17-12(9)15/h3-6H,2H2,1H3
InChI Key:
RXGDNKCWEKUYQA-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cc2cc(Br)ccc2oc1=O
Properties
Complexity:
364  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
295.968g/mol
Formal Charge:
0
Heavy Atom Count:
17  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
297.104g/mol
Monoisotopic Mass:
295.968g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3  
Literature
Title Journal
Synthesis and biological evaluation of (6- and 7-phenyl) coumarin derivatives as selective nonsteroidal inhibitors of 17β-hydroxysteroid dehydrogenase type 1. Journal of medicinal chemistry 20110113
Carbonyl-carbonyl, carbonyl-pi and carbonyl-halogen dipolar interactions as the directing motifs of the supramolecular structure of ethyl 6-chloro-2-oxo-2H-chromene-3-carboxylate and ethyl 6-bromo-2-oxo-2H-chromene-3-carboxylate. Acta crystallographica. Section C, Crystal structure communications 20070401
Properties