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Molecule
5-(4′-Methyl-1,1′-Biphenyl-2-Yl)-1H-Tetrazole
CAS: 120568-11-8 · C14H12N4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 120568-11-8
- Molecular Formula
- C14H12N4
- Molecular Mass
- 236.28 g/mol
Identifiers
CAS Registry Number
120568-11-8
SMILES
Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChI Key
VWOJMXKARYCRCC-UHFFFAOYSA-N
InChI
InChI=1S/C14H12N4/c1-10-6-8-11(9-7-10)12-4-2-3-5-13(12)14-15-17-18-16-14/h2-9H,1H3,(H,15,16,17,18)
Names and Synonyms
- 5-(4′-Methyl-1,1′-Biphenyl-2-Yl)-1H-Tetrazole Synonym
- 2H-Tetrazole, 5-(4′-methyl[1,1′-biphenyl]-2-yl)- Synonym
- 1H-Tetrazole, 5-(4′-methyl[1,1′-biphenyl]-2-yl)- Synonym
- 5-(4′-Methyl[1,1′-biphenyl]-2-yl)-2H-tetrazole Synonym
- 5-(4′-Methylbiphenyl-2-yl)tetrazole Synonym
- 5-[2-(4′-Methylbiphenyl)]tetrazole Synonym
- 2-(Tetrazol-5-yl)-4′-methyl-1,1′-biphenyl Synonym
- L 158507 Synonym
- 5-(4′-Methyl-1,1′-biphenyl-2-yl)-1H-tetrazole Synonym
- 5-(4′-Methyl-2-biphenyl)tetrazole Synonym
- 5-(4′-Methylbiphenyl-2-yl)-1H-tetrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.28 g/mol | CAS Common Chemistry |
| 236.27800000000002 g/mol | RDKit | |
| 236.278 g/mol | RDKit | |
| 237.286 g/mol | chempirical lib | |
| Canonical SMILES | N1=NNC(=N1)C=2C=CC=CC2C=3C=CC(=CC3)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H12N4/c1-10-6-8-11(9-7-10)12-4-2-3-5-13(12)14-15-17-18-16-14/h2-9H,1H3,(H,15,16,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=VWOJMXKARYCRCC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150 °C | CAS Common Chemistry |
| Name | 5-(4′-Methyl-1,1′-biphenyl-2-yl)-1H-tetrazole | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 54.46 Ų | RDKit |
| LogP | 2.8421200000000004 | RDKit |
| 2.8421 | RDKit | |
| Molar Refractivity | 69.78670000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 236.106196384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 236.28 g/mol. Edit any field — others recompute live.
