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88341-26-8 | 1,2-Benzenedicarboxylic acid, mono(1-methyl-2-oxopropyl) ester
CAS No: 88341-26-8 Catalog No: AG0047SD MDL No:
Product Description
Catalog Number:
AG0047SD
Chemical Name:
1,2-Benzenedicarboxylic acid, mono(1-methyl-2-oxopropyl) ester
CAS Number:
88341-26-8
Molecular Formula:
C12H11O5-
Molecular Weight:
235.2127
IUPAC Name:
2-(3-oxobutan-2-yloxycarbonyl)benzoate
InChI:
InChI=1S/C12H12O5/c1-7(13)8(2)17-12(16)10-6-4-3-5-9(10)11(14)15/h3-6,8H,1-2H3,(H,14,15)/p-1
InChI Key:
WKOZCZAJXFRYAR-UHFFFAOYSA-M
SMILES:
CC(C(=O)C)OC(=O)c1ccccc1C(=O)[O-]
Properties
Complexity:
317
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
235.061g/mol
Formal Charge:
-1
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
235.215g/mol
Monoisotopic Mass:
235.061g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
83.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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