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15725-23-2 | Butanoic acid, 2-[(3-chlorophenyl)methylene]-3-oxo-, ethyl ester
CAS No: 15725-23-2 Catalog No: AG001PBU MDL No:
Product Description
Catalog Number:
AG001PBU
Chemical Name:
Butanoic acid, 2-[(3-chlorophenyl)methylene]-3-oxo-, ethyl ester
CAS Number:
15725-23-2
Molecular Formula:
C13H13ClO3
Molecular Weight:
252.6935
IUPAC Name:
ethyl 2-[(3-chlorophenyl)methylidene]-3-oxobutanoate
InChI:
InChI=1S/C13H13ClO3/c1-3-17-13(16)12(9(2)15)8-10-5-4-6-11(14)7-10/h4-8H,3H2,1-2H3
InChI Key:
XNQUEGZRSAENCP-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(=Cc1cccc(c1)Cl)C(=O)C
Properties
Complexity:
323
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:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3
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