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852203-01-1 | Benzonitrile, 2-(bromomethyl)-4-nitro-
CAS No: 852203-01-1 Catalog No: AG004Q93 MDL No:
Product Description
Catalog Number:
AG004Q93
Chemical Name:
Benzonitrile, 2-(bromomethyl)-4-nitro-
CAS Number:
852203-01-1
Molecular Formula:
C8H5BrN2O2
Molecular Weight:
241.0415
IUPAC Name:
2-(bromomethyl)-4-nitrobenzonitrile
InChI:
InChI=1S/C8H5BrN2O2/c9-4-7-3-8(11(12)13)2-1-6(7)5-10/h1-3H,4H2
InChI Key:
LTQGIQRLCGWMCB-UHFFFAOYSA-N
SMILES:
BrCc1cc(ccc1C#N)[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
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