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53882-80-7 | 2-Bromobenzoylacetonitrile
CAS No: 53882-80-7 Catalog No: AG003GRN MDL No:MFCD02260798
Product Description
Catalog Number:
AG003GRN
Chemical Name:
2-Bromobenzoylacetonitrile
CAS Number:
53882-80-7
Molecular Formula:
C9H6BrNO
Molecular Weight:
224.0540
MDL Number:
MFCD02260798
IUPAC Name:
3-(2-bromophenyl)-3-oxopropanenitrile
InChI:
InChI=1S/C9H6BrNO/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-4H,5H2
InChI Key:
KETIGQNBJUHYCA-UHFFFAOYSA-N
SMILES:
N#CCC(=O)c1ccccc1Br
Properties
Complexity:
218
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.963g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
224.057g/mol
Monoisotopic Mass:
222.963g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
40.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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