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116921-39-2 | Benzenebutanoic acid, 2-chloro-β-oxo-, methyl ester
CAS No: 116921-39-2 Catalog No: AG000DDJ MDL No:
Product Description
Catalog Number:
AG000DDJ
Chemical Name:
Benzenebutanoic acid, 2-chloro-β-oxo-, methyl ester
CAS Number:
116921-39-2
Molecular Formula:
C11H11ClO3
Molecular Weight:
226.6562
IUPAC Name:
methyl 4-(2-chlorophenyl)-3-oxobutanoate
InChI:
InChI=1S/C11H11ClO3/c1-15-11(14)7-9(13)6-8-4-2-3-5-10(8)12/h2-5H,6-7H2,1H3
InChI Key:
DQXLTHCGTUMQSA-UHFFFAOYSA-N
SMILES:
COC(=O)CC(=O)Cc1ccccc1Cl
Properties
Complexity:
240
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.04g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
226.656g/mol
Monoisotopic Mass:
226.04g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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