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188867-90-5 | Benzonitrile, 3-azido-2-methyl-
CAS No: 188867-90-5 Catalog No: AG002HFF MDL No:
Product Description
Catalog Number:
AG002HFF
Chemical Name:
Benzonitrile, 3-azido-2-methyl-
CAS Number:
188867-90-5
Molecular Formula:
C8H6N4
Molecular Weight:
158.1600
IUPAC Name:
3-azido-2-methylbenzonitrile
InChI:
InChI=1S/C8H6N4/c1-6-7(5-9)3-2-4-8(6)11-12-10/h2-4H,1H3
InChI Key:
AQWLWVFETXYRFT-UHFFFAOYSA-N
SMILES:
[N-]=[N+]=Nc1cccc(c1C)C#N
Properties
Complexity:
245
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
158.059g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
158.164g/mol
Monoisotopic Mass:
158.059g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
38.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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