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5-Phenyltetrazole
CAS: 18039-42-4 | C7H6N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18039-42-4
Molecular Formula:
C7H6N4
Molecular Weight:
146.15300000000002 g/mol
Names and Synonyms:
5-Phenyltetrazole
2H-Tetrazole, 5-phenyl-
1H-Tetrazole, 5-phenyl-
Tetrazole, 5-phenyl-
5-Phenyl-2H-tetrazole
5-Phenyltetrazole
MA 1623
5-Phenyl-1H-tetrazole
Kempore 50XPT
Expandex OX 5PT
Expandex 5PT
5-Phenyl-1,2,3,4-tetrazole
Phenyltetrazole
Unifoam HB 1
Unicell 5PT
NSC 11138
Celltetra BHT-P 5T
Celltetra P 5T
5-Phenyl-1,2,3,4-tetraazole
Identifiers:
SMILES:
c1ccc(-c2nn[nH]n2)cc1
InChI:
InChI=1S/C7H6N4/c1-2-4-6(5-3-1)7-8-10-11-9-7/h1-5H,(H,8,9,10,11)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.15300000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.059246192 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 54.46 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.8666999999999998 | RDKit |
| molecular_mass | 146.15 g/mol | Legacy Database |
| cas-canonical-smile | N1=NNC(=N1)C=2C=CC=CC2 None | Legacy Database |
| cas-inchi | InChI=1S/C7H6N4/c1-2-4-6(5-3-1)7-8-10-11-9-7/h1-5H,(H,8,9,10,11) None | Legacy Database |
| cas-inchi-key | InChIKey=MARUHZGHZWCEQU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 215 °C None | Legacy Database |
| cas-name | 5-Phenyltetrazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.61370000000001 | RDKit |
