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14389-10-7 | Benzonitrile, 4-(2H-tetrazol-5-yl)-
CAS No: 14389-10-7 Catalog No: AG001ILA MDL No:MFCD06408858
Product Description
Catalog Number:
AG001ILA
Chemical Name:
Benzonitrile, 4-(2H-tetrazol-5-yl)-
CAS Number:
14389-10-7
Molecular Formula:
C8H5N5
Molecular Weight:
171.1588
MDL Number:
MFCD06408858
IUPAC Name:
4-(2H-tetrazol-5-yl)benzonitrile
InChI:
InChI=1S/C8H5N5/c9-5-6-1-3-7(4-2-6)8-10-12-13-11-8/h1-4H,(H,10,11,12,13)
InChI Key:
KFSAVNQQBAZFIP-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1)c1n[nH]nn1
NSC Number:
338082
Properties
Complexity:
212
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
171.054g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
171.163g/mol
Monoisotopic Mass:
171.054g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
78.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
Literature
| Title | Journal |
|---|---|
| A new family of ruthenium(II) polypyridine complexes bearing 5-aryltetrazolate ligands as systems for electrochemiluminescent devices. | Inorganic chemistry 20060123 |
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