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89201-20-7 | 2-Pentene-1,4-dione, 3-acetyl-1-(4-bromophenyl)-
CAS No: 89201-20-7 Catalog No: AG00457C MDL No:
Product Description
Catalog Number:
AG00457C
Chemical Name:
2-Pentene-1,4-dione, 3-acetyl-1-(4-bromophenyl)-
CAS Number:
89201-20-7
Molecular Formula:
C13H11BrO3
Molecular Weight:
295.1286
IUPAC Name:
3-acetyl-1-(4-bromophenyl)pent-2-ene-1,4-dione
InChI:
InChI=1S/C13H11BrO3/c1-8(15)12(9(2)16)7-13(17)10-3-5-11(14)6-4-10/h3-7H,1-2H3
InChI Key:
WZMIYSGFPMENOT-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(cc1)Br)C=C(C(=O)C)C(=O)C
Properties
Complexity:
347
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
293.989g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
295.132g/mol
Monoisotopic Mass:
293.989g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
51.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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