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1591-16-8 | 3-Pentenenitrile, 2-(benzoyloxy)-
CAS No: 1591-16-8 Catalog No: AG001QHI MDL No:
Product Description
Catalog Number:
AG001QHI
Chemical Name:
3-Pentenenitrile, 2-(benzoyloxy)-
CAS Number:
1591-16-8
Molecular Formula:
C12H11NO2
Molecular Weight:
201.2212
IUPAC Name:
1-cyanobut-2-enyl benzoate
InChI:
InChI=1S/C12H11NO2/c1-2-6-11(9-13)15-12(14)10-7-4-3-5-8-10/h2-8,11H,1H3
InChI Key:
YGJSVQRYJBJAIT-UHFFFAOYSA-N
SMILES:
CC=CC(OC(=O)c1ccccc1)C#N
Properties
Complexity:
281
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
201.079g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
201.225g/mol
Monoisotopic Mass:
201.079g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
2.6
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