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17589-68-3 | Benzenepropanoic acid, 4-chloro-β-oxo-
CAS No: 17589-68-3 Catalog No: AG0021A6 MDL No:
Product Description
Catalog Number:
AG0021A6
Chemical Name:
Benzenepropanoic acid, 4-chloro-β-oxo-
CAS Number:
17589-68-3
Molecular Formula:
C9H7ClO3
Molecular Weight:
198.6031
IUPAC Name:
3-(4-chlorophenyl)-3-oxopropanoic acid
InChI:
InChI=1S/C9H7ClO3/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4H,5H2,(H,12,13)
InChI Key:
DXPXRKDSHDCJDR-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(cc1)Cl)CC(=O)O
NSC Number:
126610
Properties
Complexity:
207
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
198.008g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
198.602g/mol
Monoisotopic Mass:
198.008g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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