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Molecule
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 Mass
- 146.15 g/mol
Identifiers
CAS Registry Number
18039-42-4
SMILES
c1ccc(-c2nn[nH]n2)cc1
InChI Key
MARUHZGHZWCEQU-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N4/c1-2-4-6(5-3-1)7-8-10-11-9-7/h1-5H,(H,8,9,10,11)
Names and Synonyms
- 5-Phenyltetrazole Synonym
- 2H-Tetrazole, 5-phenyl- Synonym
- 1H-Tetrazole, 5-phenyl- Synonym
- Tetrazole, 5-phenyl- Synonym
- 5-Phenyl-2H-tetrazole Synonym
- 5-Phenyltetrazole Synonym
- MA 1623 Synonym
- 5-Phenyl-1H-tetrazole Synonym
- Kempore 50XPT Synonym
- Expandex OX 5PT Synonym
- Expandex 5PT Synonym
- 5-Phenyl-1,2,3,4-tetrazole Synonym
- Phenyltetrazole Synonym
- Unifoam HB 1 Synonym
- Unicell 5PT Synonym
- NSC 11138 Synonym
- Celltetra BHT-P 5T Synonym
- Celltetra P 5T Synonym
- 5-Phenyl-1,2,3,4-tetraazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.15 g/mol | CAS Common Chemistry |
| 146.15300000000002 g/mol | RDKit | |
| 146.153 g/mol | RDKit | |
| 147.161 g/mol | chempirical lib | |
| Canonical SMILES | N1=NNC(=N1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N4/c1-2-4-6(5-3-1)7-8-10-11-9-7/h1-5H,(H,8,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=MARUHZGHZWCEQU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 215 °C | CAS Common Chemistry |
| Name | 5-Phenyltetrazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 0.8666999999999998 | RDKit |
| 0.8667 | RDKit | |
| Molar Refractivity | 39.61370000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 146.059246192 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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20
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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.
External Resources
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MW = 146.15 g/mol. Edit any field — others recompute live.
