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124463-96-3 | Benzonitrile, 3-methyl-, N-oxide
CAS No: 124463-96-3 Catalog No: AG000M11 MDL No:
Product Description
Catalog Number:
AG000M11
Chemical Name:
Benzonitrile, 3-methyl-, N-oxide
CAS Number:
124463-96-3
Molecular Formula:
C8H7NO
Molecular Weight:
133.1473
IUPAC Name:
3-methylbenzonitrile oxide
InChI:
InChI=1S/C8H7NO/c1-7-3-2-4-8(5-7)6-9-10/h2-5H,1H3
InChI Key:
BAVYXNJTUXNMEL-UHFFFAOYSA-N
SMILES:
[O-][N+]#Cc1cccc(c1)C
Properties
Complexity:
165
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
133.053g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
133.15g/mol
Monoisotopic Mass:
133.053g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
30.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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