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Molecule
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
Identifiers
CAS Registry Number
620-45-1
SMILES
O=C1C(Cl)=CC(=Nc2ccc(O)cc2)C=C1Cl.[Na]
InChI Key
URLIPTWYTMVSAP-UHFFFAOYSA-N
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;
Names and Synonyms
- 2,6-Dichloroindophenol Sodium Synonym
- 2,5-Cyclohexadien-1-one, 2,6-dichloro-4-[(4-hydroxyphenyl)imino]-, sodium salt (1:1) Synonym
- Indophenol, 2,6-dichloro-, sodium salt Synonym
- 2,5-Cyclohexadien-1-one, 2,6-dichloro-4-[(4-hydroxyphenyl)imino]-, sodium salt Synonym
- Sodium, [p-[(3,5-dichloro-4-oxo-2,5-cyclohexadien-1-ylidene)amino]phenoxy]- Synonym
- Indophenol, 2,6-dichloro-, sodium deriv. Synonym
- 2,6-Dichloroindophenol sodium salt Synonym
- 2,6-Dichloroindophenol sodium Synonym
- Sodium 2,6-dichloroindophenol Synonym
- 2,6-Dichlorophenol indophenol sodium salt Synonym
- Sodium 2,6-dichloroindophenolate Synonym
- Tillmans' reagent Synonym
- Reagents, Tillmans' Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 291.09 g/mol | CAS Common Chemistry |
| 291.08900000000006 g/mol | RDKit | |
| 291.089 g/mol | RDKit | |
| 292.091 g/mol | chempirical lib | |
| 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 |
| 2.912 | RDKit | |
| Molar Refractivity | 73.83480000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 289.97515310400007 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 291.09 g/mol. Edit any field — others recompute live.
