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19111-80-9 | Benzonitrile, 4-bromo-2,6-dimethyl-, N-oxide (8CI,9CI)
CAS No: 19111-80-9 Catalog No: AG002F2A MDL No:
Product Description
Catalog Number:
AG002F2A
Chemical Name:
Benzonitrile, 4-bromo-2,6-dimethyl-, N-oxide (8CI,9CI)
CAS Number:
19111-80-9
Molecular Formula:
C9H8BrNO
Molecular Weight:
226.0699
IUPAC Name:
4-bromo-2,6-dimethylbenzonitrile oxide
InChI:
InChI=1S/C9H8BrNO/c1-6-3-8(10)4-7(2)9(6)5-11-12/h3-4H,1-2H3
InChI Key:
TUNTUHQHMJOKMR-UHFFFAOYSA-N
SMILES:
[O-][N+]#Cc1c(C)cc(cc1C)Br
Properties
Complexity:
205
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
224.979g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
226.073g/mol
Monoisotopic Mass:
224.979g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
30.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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