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2,6-Diiodo-4-Nitrophenol
CAS: 305-85-1 | C6H3I2NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
305-85-1
Molecular Formula:
C6H3I2NO3
Molecular Mass:
390.90 g/mol
Names and Synonyms:
2,6-Diiodo-4-Nitrophenol
Phenol, 2,6-diiodo-4-nitro-
2,6-Diiodo-4-nitrophenol
Disophenol
DNP
Syngamix
Ancylol
Disofen
Iodofen
4-Nitro-2,6-diiodophenol
Iodophen
Identifiers:
SMILES:
O=[N+]([O-])c1cc(I)c(O)c(I)c1
InChI:
InChI=1S/C6H3I2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H
Key Properties
Melting Point
157 °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 | 390.90 g/mol | CAS Common Chemistry |
| 390.902 g/mol | RDKit | |
| 390.820238956 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(I)=C(O)C(I)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3I2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H | CAS Common Chemistry |
| InChI Key | InChIKey=UVGTXNPVQOQFQW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 157 °C | CAS Common Chemistry |
| Name | 2,6-Diiodo-4-nitrophenol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.370000000000005 Ų | RDKit |
| LogP | 2.5096 | RDKit |
| Molar Refractivity | 60.1952 | RDKit |
