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5-(4-Methoxyphenyl)-2H-Tetrazole
CAS: 6926-51-8 | C8H8N4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6926-51-8
Molecular Formula:
C8H8N4O
Molecular Mass:
176.18 g/mol
Names and Synonyms:
5-(4-Methoxyphenyl)-2H-Tetrazole
2H-Tetrazole, 5-(4-methoxyphenyl)-
1H-Tetrazole, 5-(p-methoxyphenyl)-
1H-Tetrazole, 5-(4-methoxyphenyl)-
5-(4-Methoxyphenyl)-2H-tetrazole
5-(p-Methoxyphenyl)tetrazole
5-(p-Methoxyphenyl)-1H-tetrazole
5-(4-Methoxyphenyl)tetrazole
5-p-Anisyltetrazole
5-(4-Methoxyphenyl)-1H-tetrazole
NSC 206225
Identifiers:
SMILES:
COc1ccc(-c2nn[nH]n2)cc1
InChI:
InChI=1S/C8H8N4O/c1-13-7-4-2-6(3-5-7)8-9-11-12-10-8/h2-5H,1H3,(H,9,10,11,12)
Key Properties
Melting Point
231-232 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.18 g/mol | CAS Common Chemistry |
| 176.17900000000003 g/mol | RDKit | |
| 176.069810876 g/mol | RDKit | |
| Canonical SMILES | N1=NNC(=N1)C=2C=CC(OC)=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N4O/c1-13-7-4-2-6(3-5-7)8-9-11-12-10-8/h2-5H,1H3,(H,9,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=KZGGHPBTKGLWQL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 231-232 °C | CAS Common Chemistry |
| Name | 5-(4-Methoxyphenyl)-2H-tetrazole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.690000000000005 Ų | RDKit |
| LogP | 0.8753 | RDKit |
| Molar Refractivity | 46.16570000000001 | RDKit |
