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116345-97-2 | 1,3-Benzenedicarboxylic acid, bis(2-oxo-2-phenylethyl) ester (9CI)
CAS No: 116345-97-2 Catalog No: AG000C9M MDL No:
Product Description
Catalog Number:
AG000C9M
Chemical Name:
1,3-Benzenedicarboxylic acid, bis(2-oxo-2-phenylethyl) ester (9CI)
CAS Number:
116345-97-2
Molecular Formula:
C24H18O6
Molecular Weight:
402.3961
IUPAC Name:
diphenacyl benzene-1,3-dicarboxylate
InChI:
InChI=1S/C24H18O6/c25-21(17-8-3-1-4-9-17)15-29-23(27)19-12-7-13-20(14-19)24(28)30-16-22(26)18-10-5-2-6-11-18/h1-14H,15-16H2
InChI Key:
NWTODHNVXLOHFQ-UHFFFAOYSA-N
SMILES:
O=C(c1cccc(c1)C(=O)OCC(=O)c1ccccc1)OCC(=O)c1ccccc1
Properties
Complexity:
563
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
402.11g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
402.402g/mol
Monoisotopic Mass:
402.11g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
86.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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