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Molecule
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
Identifiers
CAS Registry Number
6926-51-8
SMILES
COc1ccc(-c2nn[nH]n2)cc1
InChI Key
KZGGHPBTKGLWQL-UHFFFAOYSA-N
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)
Names and Synonyms
- 5-(4-Methoxyphenyl)-2H-Tetrazole Systematic Name
- 2H-Tetrazole, 5-(4-methoxyphenyl)- Synonym
- 1H-Tetrazole, 5-(p-methoxyphenyl)- Synonym
- 1H-Tetrazole, 5-(4-methoxyphenyl)- Synonym
- 5-(4-Methoxyphenyl)-2H-tetrazole Synonym
- 5-(p-Methoxyphenyl)tetrazole Synonym
- 5-(p-Methoxyphenyl)-1H-tetrazole Synonym
- 5-(4-Methoxyphenyl)tetrazole Synonym
- 5-p-Anisyltetrazole Synonym
- 5-(4-Methoxyphenyl)-1H-tetrazole Synonym
- NSC 206225 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.18 g/mol | CAS Common Chemistry |
| 176.17900000000003 g/mol | RDKit | |
| 176.179 g/mol | RDKit | |
| 177.187 g/mol | chempirical lib | |
| 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 |
| 63.69 Ų | RDKit | |
| 57.98 Ų | chempirical lib | |
| LogP | 0.8753 | RDKit |
| Molar Refractivity | 46.16570000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 176.069810876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 176.18 g/mol. Edit any field — others recompute live.
