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100989-42-2 | 1,4-Pentanedione, 3-acetyl-1-(4-chlorophenyl)-
CAS No: 100989-42-2 Catalog No: AG0003DK MDL No:
Product Description
Catalog Number:
AG0003DK
Chemical Name:
1,4-Pentanedione, 3-acetyl-1-(4-chlorophenyl)-
CAS Number:
100989-42-2
Molecular Formula:
C13H13ClO3
Molecular Weight:
252.6935
IUPAC Name:
3-acetyl-1-(4-chlorophenyl)pentane-1,4-dione
InChI:
InChI=1S/C13H13ClO3/c1-8(15)12(9(2)16)7-13(17)10-3-5-11(14)6-4-10/h3-6,12H,7H2,1-2H3
InChI Key:
UQZKLBKVXLVZHS-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(cc1)Cl)CC(C(=O)C)C(=O)C
Properties
Complexity:
303
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
252.055g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
252.694g/mol
Monoisotopic Mass:
252.055g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
51.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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