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Molecule
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
Identifiers
CAS Registry Number
146-68-9
SMILES
O=[N+]([O-])c1ccc(-[n+]2nc(-c3ccccc3)nn2-c2ccc(I)cc2)cc1.[Cl-]
InChI Key
JORABGDXCIBAFL-UHFFFAOYSA-M
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
Names and Synonyms
- Int (Chemical) Synonym
- 2H-Tetrazolium, 2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyl-, chloride (1:1) Synonym
- [2-(p-Iodophenyl)-3-(p-nitrophenyl)-5-phenyl-2H-tetrazolium chloride] Synonym
- 2H-Tetrazolium, 2-(p-iodophenyl)-3-(p-nitrophenyl)-5-phenyl-, chloride Synonym
- 2H-Tetrazolium, 2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyl-, chloride Synonym
- INT Synonym
- 2-(p-Iodophenyl)-3-(p-nitrophenyl)-5-phenyltetrazolium chloride Synonym
- 2-(4-Iodophenyl)-3-(4-nitrophenyl)-5-phenyltetrazolium chloride Synonym
- Iodonitro tetrazolium Synonym
- Iodonitrotetrazolium violet Synonym
- 3-(p-Nitrophenyl)-2-(p-iodophenyl)-5-phenyltetrazolium chloride Synonym
- Iodonitrotetrazolium purple Synonym
- p-Iodonitrotetrazolium violet Synonym
- 2-(4-Iodophenyl)-3-(4-nitrophenyl)-5-phenyl-2H-tetrazolium chloride Synonym
- NSC 27620 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 505.70 g/mol | CAS Common Chemistry |
| 505.7030000000001 g/mol | RDKit | |
| 505.703 g/mol | RDKit | |
| 505.7 g/mol | chempirical lib | |
| 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 |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 77.73000000000002 Ų | RDKit |
| 77.73 Ų | RDKit | |
| 78.03 Ų | chempirical lib | |
| LogP | 0.7277999999999996 | RDKit |
| 0.7278 | RDKit | |
| Molar Refractivity | 107.6984 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 504.980250336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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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.
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MW = 505.70 g/mol. Edit any field — others recompute live.
