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124840-60-4 | Benzeneacetonitrile, 3-bromo-4-nitro-
CAS No: 124840-60-4 Catalog No: AG000MS8 MDL No:
Product Description
Catalog Number:
AG000MS8
Chemical Name:
Benzeneacetonitrile, 3-bromo-4-nitro-
CAS Number:
124840-60-4
Molecular Formula:
C8H5BrN2O2
Molecular Weight:
241.0415
IUPAC Name:
2-(3-bromo-4-nitrophenyl)acetonitrile
InChI:
InChI=1S/C8H5BrN2O2/c9-7-5-6(3-4-10)1-2-8(7)11(12)13/h1-2,5H,3H2
InChI Key:
SDQUHJKLXOJGEX-UHFFFAOYSA-N
SMILES:
N#CCc1ccc(c(c1)Br)[N+](=O)[O-]
Properties
Complexity:
242
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
239.953g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
241.044g/mol
Monoisotopic Mass:
239.953g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
69.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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