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2,6-Dichloroindophenol Sodium
CAS: 620-45-1 | C12H7Cl2NNaO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
620-45-1
Molecular Formula:
C12H7Cl2NNaO2
Molecular Mass:
291.09 g/mol
Names and Synonyms:
2,6-Dichloroindophenol Sodium
2,5-Cyclohexadien-1-one, 2,6-dichloro-4-[(4-hydroxyphenyl)imino]-, sodium salt (1:1)
Indophenol, 2,6-dichloro-, sodium salt
2,5-Cyclohexadien-1-one, 2,6-dichloro-4-[(4-hydroxyphenyl)imino]-, sodium salt
Sodium, [p-[(3,5-dichloro-4-oxo-2,5-cyclohexadien-1-ylidene)amino]phenoxy]-
Indophenol, 2,6-dichloro-, sodium deriv.
2,6-Dichloroindophenol sodium salt
2,6-Dichloroindophenol sodium
Sodium 2,6-dichloroindophenol
2,6-Dichlorophenol indophenol sodium salt
Sodium 2,6-dichloroindophenolate
Tillmans' reagent
Reagents, Tillmans'
Identifiers:
SMILES:
O=C1C(Cl)=CC(=Nc2ccc(O)cc2)C=C1Cl.[Na]
InChI:
InChI=1S/C12H7Cl2NO2.Na/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7;/h1-6,16H;
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 | 291.09 g/mol | CAS Common Chemistry |
| 291.08900000000006 g/mol | RDKit | |
| 289.97515310400007 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C1C(Cl)=CC(=NC2=CC=C(O)C=C2)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C12H7Cl2NO2.Na/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7;/h1-6,16H; | CAS Common Chemistry |
| InChI Key | InChIKey=URLIPTWYTMVSAP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,6-Dichloroindophenol sodium | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.66 Ų | RDKit |
| LogP | 2.912000000000001 | RDKit |
| Molar Refractivity | 73.83480000000002 | RDKit |
