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2904-58-7 | Benzonitrile, 2,3,5,6-tetramethyl-, N-oxide (6CI,7CI,8CI,9CI)
CAS No: 2904-58-7 Catalog No: AG002VBM MDL No:
Product Description
Catalog Number:
AG002VBM
Chemical Name:
Benzonitrile, 2,3,5,6-tetramethyl-, N-oxide (6CI,7CI,8CI,9CI)
CAS Number:
2904-58-7
Molecular Formula:
C11H13NO
Molecular Weight:
175.2270
IUPAC Name:
2,3,5,6-tetramethylbenzonitrile oxide
InChI:
InChI=1S/C11H13NO/c1-7-5-8(2)10(4)11(6-12-13)9(7)3/h5H,1-4H3
InChI Key:
MEAZFTNDZHVRDA-UHFFFAOYSA-N
SMILES:
Cc1c(C)cc(c(c1C#[N+][O-])C)C
NSC Number:
82070
Properties
Complexity:
223
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
175.1g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
175.231g/mol
Monoisotopic Mass:
175.1g/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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