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100466-37-3 | Benzonitrile, 4-(bromomethyl)-2-nitro-
CAS No: 100466-37-3 Catalog No: AG000225 MDL No:
Product Description
Catalog Number:
AG000225
Chemical Name:
Benzonitrile, 4-(bromomethyl)-2-nitro-
CAS Number:
100466-37-3
Molecular Formula:
C8H5BrN2O2
Molecular Weight:
241.0415
IUPAC Name:
4-(bromomethyl)-2-nitrobenzonitrile
InChI:
InChI=1S/C8H5BrN2O2/c9-4-6-1-2-7(5-10)8(3-6)11(12)13/h1-3H,4H2
InChI Key:
IUFRZCMKRQGDID-UHFFFAOYSA-N
SMILES:
BrCc1ccc(c(c1)[N+](=O)[O-])C#N
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
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