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2461-83-8 | 1,4-Butanedione, 1,4-bis(4-bromophenyl)-
CAS No: 2461-83-8 Catalog No: AG002ORY MDL No:
Product Description
Catalog Number:
AG002ORY
Chemical Name:
1,4-Butanedione, 1,4-bis(4-bromophenyl)-
CAS Number:
2461-83-8
Molecular Formula:
C16H12Br2O2
Molecular Weight:
396.0733
IUPAC Name:
1,4-bis(4-bromophenyl)butane-1,4-dione
InChI:
InChI=1S/C16H12Br2O2/c17-13-5-1-11(2-6-13)15(19)9-10-16(20)12-3-7-14(18)8-4-12/h1-8H,9-10H2
InChI Key:
VOJRFGKKQMVGPH-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(cc1)Br)CCC(=O)c1ccc(cc1)Br
NSC Number:
222
Properties
Complexity:
306
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
395.918g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
396.078g/mol
Monoisotopic Mass:
393.92g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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