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884504-22-7 | 4-ISOPROPOXYBENZOYLACETONITRILE
CAS No: 884504-22-7 Catalog No: AG004JJ9 MDL No:
Product Description
Catalog Number:
AG004JJ9
Chemical Name:
4-ISOPROPOXYBENZOYLACETONITRILE
CAS Number:
884504-22-7
Molecular Formula:
C12H13NO2
Molecular Weight:
203.2371
IUPAC Name:
3-oxo-3-(4-propan-2-yloxyphenyl)propanenitrile
InChI:
InChI=1S/C12H13NO2/c1-9(2)15-11-5-3-10(4-6-11)12(14)7-8-13/h3-6,9H,7H2,1-2H3
InChI Key:
SMJDHQGDATWMDR-UHFFFAOYSA-N
SMILES:
CC(Oc1ccc(cc1)C(=O)CC#N)C
Properties
Complexity:
256
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
203.095g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
203.241g/mol
Monoisotopic Mass:
203.095g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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