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120089-55-6 | Phenol, 4-(1H-pentazol-1-yl)-
CAS No: 120089-55-6 Catalog No: AG000QAE MDL No:
Product Description
Catalog Number:
AG000QAE
Chemical Name:
Phenol, 4-(1H-pentazol-1-yl)-
CAS Number:
120089-55-6
Molecular Formula:
C6H5N5O
Molecular Weight:
163.1368
IUPAC Name:
4-(pentazol-1-yl)phenol
InChI:
InChI=1S/C6H5N5O/c12-6-3-1-5(2-4-6)11-9-7-8-10-11/h1-4,12H
InChI Key:
CGPNKUBKCFFUHB-UHFFFAOYSA-N
SMILES:
Oc1ccc(cc1)n1nnnn1
Properties
Complexity:
141
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
163.049g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
163.14g/mol
Monoisotopic Mass:
163.049g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
76.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
Literature
| Title | Journal |
|---|---|
| Arylpentazoles revisited: experimental and theoretical studies of 4-hydroxyphenylpentazole and 4-oxophenylpentazole anion. | The Journal of organic chemistry 20020222 |
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