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Molecule
Benzamide, N-[5-Chloro-4-[(4-Chlorophenyl)Cyanomethyl]-2-Methylphenyl]-2-Hydroxy-3,5-Diiodo-, Sodium Salt (1:1)
CAS: 61438-64-0 · C22H14Cl2I2N2NaO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 61438-64-0
- Molecular Formula
- C22H14Cl2I2N2NaO2
- Molecular Mass
- 686.07 g/mol
Identifiers
CAS Registry Number
61438-64-0
SMILES
Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O.[Na]
InChI Key
OSRFZYBZFCOAGP-UHFFFAOYSA-N
InChI
InChI=1S/C22H14Cl2I2N2O2.Na/c1-11-6-15(17(10-27)12-2-4-13(23)5-3-12)18(24)9-20(11)28-22(30)16-7-14(25)8-19(26)21(16)29;/h2-9,17,29H,1H3,(H,28,30);
Names and Synonyms
- Benzamide, N-[5-Chloro-4-[(4-Chlorophenyl)Cyanomethyl]-2-Methylphenyl]-2-Hydroxy-3,5-Diiodo-, Sodium Salt (1:1) Systematic Name
- Benzamide, N-[5-chloro-4-[(4-chlorophenyl)cyanomethyl]-2-methylphenyl]-2-hydroxy-3,5-diiodo-, sodium salt (1:1) Synonym
- Benzamide, N-[5-chloro-4-[(4-chlorophenyl)cyanomethyl]-2-methylphenyl]-2-hydroxy-3,5-diiodo-, monosodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 686.07 g/mol | CAS Common Chemistry |
| 686.0700000000002 g/mol | RDKit | |
| 687.072 g/mol | chempirical lib | |
| Canonical SMILES | [Na].N#CC(C1=CC=C(Cl)C=C1)C=2C=C(C(=CC2Cl)NC(=O)C=3C=C(I)C=C(I)C3O)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H14Cl2I2N2O2.Na/c1-11-6-15(17(10-27)12-2-4-13(23)5-3-12)18(24)9-20(11)28-22(30)16-7-14(25)8-19(26)21(16)29;/h2-9,17,29H,1H3,(H,28,30); | CAS Common Chemistry |
| InChI Key | InChIKey=OSRFZYBZFCOAGP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzamide, N-[5-chloro-4-[(4-chlorophenyl)cyanomethyl]-2-methylphenyl]-2-hydroxy-3,5-diiodo-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 73.12 Ų | RDKit |
| LogP | 6.743600000000003 | RDKit |
| 6.7436 | RDKit | |
| Molar Refractivity | 142.34499999999989 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 684.8419483280001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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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.
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MW = 686.07 g/mol. Edit any field — others recompute live.
