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158387-19-0 | Benzenepropanenitrile, 2-iodo-β-oxo-
CAS No: 158387-19-0 Catalog No: AG001Q5G MDL No:MFCD04114352
Product Description
Catalog Number:
AG001Q5G
Chemical Name:
Benzenepropanenitrile, 2-iodo-β-oxo-
CAS Number:
158387-19-0
Molecular Formula:
C9H6INO
Molecular Weight:
271.0545
MDL Number:
MFCD04114352
IUPAC Name:
3-(2-iodophenyl)-3-oxopropanenitrile
InChI:
InChI=1S/C9H6INO/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-4H,5H2
InChI Key:
PFKFSGXOWIECNG-UHFFFAOYSA-N
SMILES:
N#CCC(=O)c1ccccc1I
Properties
Complexity:
218
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
270.949g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
271.057g/mol
Monoisotopic Mass:
270.949g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
40.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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