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Methyl Red Sodium Salt
CAS: 845-10-3 | C15H15N3NaO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
845-10-3
Molecular Formula:
C15H15N3NaO2
Molecular Mass:
292.29 g/mol
Names and Synonyms:
Methyl Red Sodium Salt
Benzoic acid, 2-[2-[4-(dimethylamino)phenyl]diazenyl]-, sodium salt (1:1)
C.I. Acid Red 2, sodium salt
Benzoic acid, 2-[[4-(dimethylamino)phenyl]azo]-, sodium salt
Methyl red sodium salt
o-Methyl red sodium salt
Identifiers:
SMILES:
CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1.[Na]
InChI:
InChI=1S/C15H15N3O2.Na/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20;/h3-10H,1-2H3,(H,19,20);
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 | 292.29 g/mol | CAS Common Chemistry |
| 292.294 g/mol | RDKit | |
| 292.106196 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)C=1C=CC=CC1N=NC2=CC=C(C=C2)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H15N3O2.Na/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20;/h3-10H,1-2H3,(H,19,20); | CAS Common Chemistry |
| InChI Key | InChIKey=LMTJBYKTWFYXOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl red sodium salt | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.26 Ų | RDKit |
| LogP | 3.485400000000001 | RDKit |
| Molar Refractivity | 84.10030000000005 | RDKit |
