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206346-33-0 | Benzenepropanenitrile, 4-iodo-β-oxo-
CAS No: 206346-33-0 Catalog No: AG002IG2 MDL No:MFCD04114351
Product Description
Catalog Number:
AG002IG2
Chemical Name:
Benzenepropanenitrile, 4-iodo-β-oxo-
CAS Number:
206346-33-0
Molecular Formula:
C9H6INO
Molecular Weight:
271.0545
MDL Number:
MFCD04114351
IUPAC Name:
3-(4-iodophenyl)-3-oxopropanenitrile
InChI:
InChI=1S/C9H6INO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2
InChI Key:
QPMWEBPDZJGVNS-UHFFFAOYSA-N
SMILES:
N#CCC(=O)c1ccc(cc1)I
Properties
Complexity:
210
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:
1.6
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