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5-(4-Methylphenyl)-2H-Tetrazole
CAS: 24994-04-5 | C8H8N4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
24994-04-5
Molecular Formula:
C8H8N4
Molecular Mass:
160.18 g/mol
Names and Synonyms:
5-(4-Methylphenyl)-2H-Tetrazole
2H-Tetrazole, 5-(4-methylphenyl)-
1H-Tetrazole, 5-p-tolyl-
1H-Tetrazole, 5-(4-methylphenyl)-
5-(4-Methylphenyl)-2H-tetrazole
5-p-Tolyltetrazole
5-(p-Methylphenyl)tetrazole
p-(Tetrazol-5-yl)toluene
5-(4-Methylphenyl)-1H-tetrazole
5-(4-Tolyl)-1H-tetrazole
NSC 141938
5-(4-Methylphenyl)tetrazole
5-(4-Methylphenyl)-1,2,3,4-tetrazole
5-p-Tolyl-1H-tetrazole
5-(4′-Methylphenyl)-1H-tetrazole
5-(p-Tolyl)-2H-tetrazole
Identifiers:
SMILES:
Cc1ccc(-c2nn[nH]n2)cc1
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)
Key Properties
Melting Point
248 °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 | 160.18 g/mol | CAS Common Chemistry |
| 160.18000000000004 g/mol | RDKit | |
| 160.074896256 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 |
| 4 | chempirical lib | |
| Hydrogen Bond Donors | 1 | RDKit |
| 2 | chempirical lib | |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.46 Ų | RDKit |
| 48.75 Ų | chempirical lib | |
| LogP | 1.17512 | RDKit |
| 1.1751 | RDKit | |
| -0.05 | chempirical lib | |
| Molar Refractivity | 44.35070000000001 | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib |
Related Molecules
Other compounds with formula C8H8N4
