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Molecule
5-(4-Methylphenyl)-2H-Tetrazole
CAS: 24994-04-5 · C8H8N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 24994-04-5
- Molecular Formula
- C8H8N4
- Molecular Mass
- 160.18 g/mol
Identifiers
CAS Registry Number
24994-04-5
SMILES
Cc1ccc(-c2nn[nH]n2)cc1
InChI Key
BCCJIAZPYBJASR-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N4/c1-6-2-4-7(5-3-6)8-9-11-12-10-8/h2-5H,1H3,(H,9,10,11,12)
Names and Synonyms
- 5-(4-Methylphenyl)-2H-Tetrazole Systematic Name
- 2H-Tetrazole, 5-(4-methylphenyl)- Synonym
- 1H-Tetrazole, 5-p-tolyl- Synonym
- 1H-Tetrazole, 5-(4-methylphenyl)- Synonym
- 5-(4-Methylphenyl)-2H-tetrazole Synonym
- 5-p-Tolyltetrazole Synonym
- 5-(p-Methylphenyl)tetrazole Synonym
- p-(Tetrazol-5-yl)toluene Synonym
- 5-(4-Methylphenyl)-1H-tetrazole Synonym
- 5-(4-Tolyl)-1H-tetrazole Synonym
- NSC 141938 Synonym
- 5-(4-Methylphenyl)tetrazole Synonym
- 5-(4-Methylphenyl)-1,2,3,4-tetrazole Synonym
- 5-p-Tolyl-1H-tetrazole Synonym
- 5-(4′-Methylphenyl)-1H-tetrazole Synonym
- 5-(p-Tolyl)-2H-tetrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.18 g/mol | CAS Common Chemistry |
| 160.18000000000004 g/mol | RDKit | |
| 161.188 g/mol | chempirical lib | |
| Canonical SMILES | N1=NNC(=N1)C=2C=CC(=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N4/c1-6-2-4-7(5-3-6)8-9-11-12-10-8/h2-5H,1H3,(H,9,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=BCCJIAZPYBJASR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 248 °C | CAS Common Chemistry |
| Name | 5-(4-Methylphenyl)-2H-tetrazole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.46 Ų | RDKit |
| LogP | 1.17512 | RDKit |
| 1.1751 | RDKit | |
| Molar Refractivity | 44.35070000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 160.074896256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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120
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40
20
0 ppm
| 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.
External Resources
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MW = 160.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8N4.
