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Molecule
Methyl Red Sodium Salt
CAS: 845-10-3 · C15H15N3NaO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 845-10-3
- Molecular Formula
- C15H15N3NaO2
- Molecular Mass
- 292.29 g/mol
Identifiers
CAS Registry Number
845-10-3
SMILES
CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1.[Na]
InChI Key
LMTJBYKTWFYXOK-UHFFFAOYSA-N
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);
Names and Synonyms
- Methyl Red Sodium Salt Common Name
- Benzoic acid, 2-[2-[4-(dimethylamino)phenyl]diazenyl]-, sodium salt (1:1) Synonym
- C.I. Acid Red 2, sodium salt Synonym
- Benzoic acid, 2-[[4-(dimethylamino)phenyl]azo]-, sodium salt Synonym
- Methyl red sodium salt Synonym
- o-Methyl red sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 292.29 g/mol | CAS Common Chemistry |
| 292.294 g/mol | RDKit | |
| 293.302 g/mol | chempirical lib | |
| 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 |
| 65.03 Ų | chempirical lib | |
| LogP | 3.485400000000001 | RDKit |
| 3.4854 | RDKit | |
| Molar Refractivity | 84.10030000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 292.106196 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.
External Resources
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MW = 292.29 g/mol. Edit any field — others recompute live.
