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82129-61-1 | 2,4-Pentanedione, 1-(3-bromophenyl)-
CAS No: 82129-61-1 Catalog No: AG008JQ1 MDL No:
Product Description
Catalog Number:
AG008JQ1
Chemical Name:
2,4-Pentanedione, 1-(3-bromophenyl)-
CAS Number:
82129-61-1
Molecular Formula:
C11H11BrO2
Molecular Weight:
255.1078
IUPAC Name:
1-(3-bromophenyl)pentane-2,4-dione
InChI:
InChI=1S/C11H11BrO2/c1-8(13)5-11(14)7-9-3-2-4-10(12)6-9/h2-4,6H,5,7H2,1H3
InChI Key:
MTABIMKUEAPOHA-UHFFFAOYSA-N
SMILES:
O=C(Cc1cccc(c1)Br)CC(=O)C
Properties
Complexity:
225
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
253.994g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
255.111g/mol
Monoisotopic Mass:
253.994g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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