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87639-22-3 | 3-Butenenitrile, 2-(acetyloxy)-4-(4-methoxyphenyl)-
CAS No: 87639-22-3 Catalog No: AG004LDS MDL No:
Product Description
Catalog Number:
AG004LDS
Chemical Name:
3-Butenenitrile, 2-(acetyloxy)-4-(4-methoxyphenyl)-
CAS Number:
87639-22-3
Molecular Formula:
C13H13NO3
Molecular Weight:
231.2472
IUPAC Name:
[1-cyano-3-(4-methoxyphenyl)prop-2-enyl] acetate
InChI:
InChI=1S/C13H13NO3/c1-10(15)17-13(9-14)8-5-11-3-6-12(16-2)7-4-11/h3-8,13H,1-2H3
InChI Key:
CPDSQGWYASLZSM-UHFFFAOYSA-N
SMILES:
N#CC(OC(=O)C)C=Cc1ccc(cc1)OC
Properties
Complexity:
321
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
231.09g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
231.251g/mol
Monoisotopic Mass:
231.09g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
59.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
2.2
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