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89201-25-2 | 2-Pentene-1,4-dione, 3-benzoyl-1-(4-bromophenyl)-
CAS No: 89201-25-2 Catalog No: AG004579 MDL No:
Product Description
Catalog Number:
AG004579
Chemical Name:
2-Pentene-1,4-dione, 3-benzoyl-1-(4-bromophenyl)-
CAS Number:
89201-25-2
Molecular Formula:
C18H13BrO3
Molecular Weight:
357.1980
IUPAC Name:
3-benzoyl-1-(4-bromophenyl)pent-2-ene-1,4-dione
InChI:
InChI=1S/C18H13BrO3/c1-12(20)16(18(22)14-5-3-2-4-6-14)11-17(21)13-7-9-15(19)10-8-13/h2-11H,1H3
InChI Key:
YTAMGWAMMLUMIS-UHFFFAOYSA-N
SMILES:
Brc1ccc(cc1)C(=O)C=C(C(=O)c1ccccc1)C(=O)C
Properties
Complexity:
467
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
356.005g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
357.203g/mol
Monoisotopic Mass:
356.005g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
51.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.8
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