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13782-40-6 | Benzeneacetonitrile, α-(acetyloxy)-3,4-dimethoxy-
CAS No: 13782-40-6 Catalog No: AG0013WE MDL No:MFCD20128188
Product Description
Catalog Number:
AG0013WE
Chemical Name:
Benzeneacetonitrile, α-(acetyloxy)-3,4-dimethoxy-
CAS Number:
13782-40-6
Molecular Formula:
C12H13NO4
Molecular Weight:
235.2359
MDL Number:
MFCD20128188
IUPAC Name:
[cyano-(3,4-dimethoxyphenyl)methyl] acetate
InChI:
InChI=1S/C12H13NO4/c1-8(14)17-12(7-13)9-4-5-10(15-2)11(6-9)16-3/h4-6,12H,1-3H3
InChI Key:
LKNCDGJBTFTWRS-UHFFFAOYSA-N
SMILES:
N#CC(c1ccc(c(c1)OC)OC)OC(=O)C
Properties
Complexity:
309
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
235.084g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
235.239g/mol
Monoisotopic Mass:
235.084g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
68.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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