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100752-58-7 | Benzonitrile, 4-(1-oxo-3-phenyl-2-propyn-1-yl)-
CAS No: 100752-58-7 Catalog No: AG0002T5 MDL No:
Product Description
Catalog Number:
AG0002T5
Chemical Name:
Benzonitrile, 4-(1-oxo-3-phenyl-2-propyn-1-yl)-
CAS Number:
100752-58-7
Molecular Formula:
C16H9NO
Molecular Weight:
231.2488
IUPAC Name:
4-(3-phenylprop-2-ynoyl)benzonitrile
InChI:
InChI=1S/C16H9NO/c17-12-14-6-9-15(10-7-14)16(18)11-8-13-4-2-1-3-5-13/h1-7,9-10H
InChI Key:
FPMZWZIBRYEEGL-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1)C(=O)C#Cc1ccccc1
Properties
Complexity:
402
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
231.068g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
231.254g/mol
Monoisotopic Mass:
231.068g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
40.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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