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Int (Chemical)
CAS: 146-68-9 | C19H13ClIN5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
146-68-9
Molecular Formula:
C19H13ClIN5O2
Molecular Mass:
505.70 g/mol
Names and Synonyms:
Int (Chemical)
2H-Tetrazolium, 2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyl-, chloride (1:1)
[2-(p-Iodophenyl)-3-(p-nitrophenyl)-5-phenyl-2H-tetrazolium chloride]
2H-Tetrazolium, 2-(p-iodophenyl)-3-(p-nitrophenyl)-5-phenyl-, chloride
2H-Tetrazolium, 2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyl-, chloride
INT
2-(p-Iodophenyl)-3-(p-nitrophenyl)-5-phenyltetrazolium chloride
2-(4-Iodophenyl)-3-(4-nitrophenyl)-5-phenyltetrazolium chloride
Iodonitro tetrazolium
Iodonitrotetrazolium violet
3-(p-Nitrophenyl)-2-(p-iodophenyl)-5-phenyltetrazolium chloride
Iodonitrotetrazolium purple
p-Iodonitrotetrazolium violet
2-(4-Iodophenyl)-3-(4-nitrophenyl)-5-phenyl-2H-tetrazolium chloride
NSC 27620
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(-[n+]2nc(-c3ccccc3)nn2-c2ccc(I)cc2)cc1.[Cl-]
InChI:
InChI=1S/C19H13IN5O2.ClH/c20-15-6-8-16(9-7-15)23-21-19(14-4-2-1-3-5-14)22-24(23)17-10-12-18(13-11-17)25(26)27;/h1-13H;1H/q+1;/p-1
Key Properties
Melting Point
229 °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 | 505.70 g/mol | CAS Common Chemistry |
| 505.7030000000001 g/mol | RDKit | |
| 504.980250336 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/INT_(chemical) | CAS Common Chemistry |
| Canonical SMILES | [Cl-].O=N(=O)C=1C=CC(=CC1)[N+]2=NC(=NN2C3=CC=C(I)C=C3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C19H13IN5O2.ClH/c20-15-6-8-16(9-7-15)23-21-19(14-4-2-1-3-5-14)22-24(23)17-10-12-18(13-11-17)25(26)27;/h1-13H;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=JORABGDXCIBAFL-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 229 °C | CAS Common Chemistry |
| Name | Iodonitrotetrazolium violet | CAS Common Chemistry |
| INT (chemical) | CAS Common Chemistry | |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 77.73000000000002 Ų | RDKit |
| LogP | 0.7277999999999996 | RDKit |
| Molar Refractivity | 107.6984 | RDKit |
