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3562-84-3

3562-84-3 | Benzbromarone

CAS No: 3562-84-3 Catalog No: AG003AX3 MDL No:MFCD00078962

Product Description

Catalog Number:
AG003AX3
Chemical Name:
Benzbromarone
CAS Number:
3562-84-3
Molecular Formula:
C17H12Br2O3
Molecular Weight:
424.0834
MDL Number:
MFCD00078962
IUPAC Name:
(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone
InChI:
InChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3
InChI Key:
WHQCHUCQKNIQEC-UHFFFAOYSA-N
SMILES:
CCc1oc2c(c1C(=O)c1cc(Br)c(c(c1)Br)O)cccc2
EC Number:
222-630-7
UNII:
4POG0RL69O

Properties

Complexity:
405  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
423.913g/mol
Formal Charge:
0
Heavy Atom Count:
22  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
424.088g/mol
Monoisotopic Mass:
421.915g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
50.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.7  

Literature

Title Journal
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