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81981-17-1 | 3-Butenenitrile, 2-(acetyloxy)-4-(4-chlorophenyl)-
CAS No: 81981-17-1 Catalog No: AG004ZT1 MDL No:
Product Description
Catalog Number:
AG004ZT1
Chemical Name:
3-Butenenitrile, 2-(acetyloxy)-4-(4-chlorophenyl)-
CAS Number:
81981-17-1
Molecular Formula:
C12H10ClNO2
Molecular Weight:
235.6663
IUPAC Name:
[3-(4-chlorophenyl)-1-cyanoprop-2-enyl] acetate
InChI:
InChI=1S/C12H10ClNO2/c1-9(15)16-12(8-14)7-4-10-2-5-11(13)6-3-10/h2-7,12H,1H3
InChI Key:
JAHDESHPJWPHSO-UHFFFAOYSA-N
SMILES:
N#CC(OC(=O)C)C=Cc1ccc(cc1)Cl
Properties
Complexity:
310
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
235.04g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
235.667g/mol
Monoisotopic Mass:
235.04g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
2.9
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