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2,3,5-Triphenyltetrazolium Bromide
CAS: 1096-80-6 | C19H15BrN4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1096-80-6
Molecular Formula:
C19H15BrN4
Molecular Mass:
379.26 g/mol
Names and Synonyms:
2,3,5-Triphenyltetrazolium Bromide
2H-Tetrazolium, 2,3,5-triphenyl-, bromide (1:1)
2H-Tetrazolium, 2,3,5-triphenyl-, bromide
2,3,5-Triphenyl-2H-tetrazolium bromide
Tetrazolium, 2,3,5-triphenyl-2H-, bromide
2,3,5-Triphenyltetrazolium bromide
Identifiers:
SMILES:
[Br-].c1ccc(-c2nn(-c3ccccc3)[n+](-c3ccccc3)n2)cc1
InChI:
InChI=1S/C19H15N4.BrH/c1-4-10-16(11-5-1)19-20-22(17-12-6-2-7-13-17)23(21-19)18-14-8-3-9-15-18;/h1-15H;1H/q+1;/p-1
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 | 379.26 g/mol | CAS Common Chemistry |
| 379.2610000000001 g/mol | RDKit | |
| 378.04800858000004 g/mol | RDKit | |
| Canonical SMILES | [Br-].N1=C(N=[N+](C=2C=CC=CC2)N1C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C19H15N4.BrH/c1-4-10-16(11-5-1)19-20-22(17-12-6-2-7-13-17)23(21-19)18-14-8-3-9-15-18;/h1-15H;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=YZSUTKMFUHJPNB-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | 2,3,5-Triphenyltetrazolium bromide | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 34.59 Ų | RDKit |
| LogP | 0.2150000000000003 | RDKit |
| Molar Refractivity | 88.32700000000004 | RDKit |
