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136562-77-1 | Benzenepropanenitrile, β-oxo-4-phenoxy-
CAS No: 136562-77-1 Catalog No: AG00122A MDL No:
Product Description
Catalog Number:
AG00122A
Chemical Name:
Benzenepropanenitrile, β-oxo-4-phenoxy-
CAS Number:
136562-77-1
Molecular Formula:
C15H11NO2
Molecular Weight:
237.2533
IUPAC Name:
3-oxo-3-(4-phenoxyphenyl)propanenitrile
InChI:
InChI=1S/C15H11NO2/c16-11-10-15(17)12-6-8-14(9-7-12)18-13-4-2-1-3-5-13/h1-9H,10H2
InChI Key:
VKFAKXHYJOEGTR-UHFFFAOYSA-N
SMILES:
N#CCC(=O)c1ccc(cc1)Oc1ccccc1
Properties
Complexity:
317
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
237.079g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
237.258g/mol
Monoisotopic Mass:
237.079g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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