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825650-08-6 | 9H-Xanthene-3-carboxylic acid, 5-bromo-9-oxo-, methyl ester
CAS No: 825650-08-6 Catalog No: AG004Y34 MDL No:
Product Description
Catalog Number:
AG004Y34
Chemical Name:
9H-Xanthene-3-carboxylic acid, 5-bromo-9-oxo-, methyl ester
CAS Number:
825650-08-6
Molecular Formula:
C15H9BrO4
Molecular Weight:
333.1336
IUPAC Name:
methyl 5-bromo-9-oxoxanthene-3-carboxylate
InChI:
InChI=1S/C15H9BrO4/c1-19-15(18)8-5-6-9-12(7-8)20-14-10(13(9)17)3-2-4-11(14)16/h2-7H,1H3
InChI Key:
GAZDKAXWBSBJFD-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc2c(c1)oc1c(c2=O)cccc1Br
Properties
Complexity:
411
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
331.968g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
333.137g/mol
Monoisotopic Mass:
331.968g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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