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Molecule
Methyl Red
CAS: 493-52-7 · C15H15N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 493-52-7
- Molecular Formula
- C15H15N3O2
- Molecular Mass
- 269.30 g/mol
Identifiers
CAS Registry Number
493-52-7
SMILES
CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1
InChI Key
CEQFOVLGLXCDCX-UHFFFAOYSA-N
InChI
InChI=1S/C15H15N3O2/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 Common Name
- Methyl red Synonym
- Benzoic acid, 2-[2-[4-(dimethylamino)phenyl]diazenyl]- Synonym
- C.I. Acid Red 2 Synonym
- Benzoic acid, 2-[[4-(dimethylamino)phenyl]azo]- Synonym
- 2-[2-[4-(Dimethylamino)phenyl]diazenyl]benzoic acid Synonym
- p-(Dimethylamino)azobenzene-o-carboxylic acid Synonym
- 2-Carboxy-4′-(dimethylamino)azobenzene Synonym
- o-[[p-(Dimethylamino)phenyl]azo]benzoic acid Synonym
- o-Methyl red Synonym
- 4′-(Dimethylamino)azobenzene-2-carboxylic acid Synonym
- 2-[(p-Dimethylamino)phenyl]azobenzoic acid Synonym
- C.I. 13020 Synonym
- Acid Red 2 Synonym
- 4-(2-Carboxyphenylazo)-N,N-dimethylaniline Synonym
- Methyl red C.I. 13020 Synonym
- 2-[[4-(Dimethylamino)phenyl]azo]benzoic acid Synonym
- NSC 215212 Synonym
- NSC 34729 Synonym
- NSC 9597 Synonym
- 4-(Dimethylamino)azobenzene-2′-carboxylic acid Synonym
- 2-(N,N-Dimethyl-4-aminophenyl)azobenzenecarboxylic acid Synonym
- 2-[[4-(Dimethylamino)phenyl]diazenyl]benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 269.30 g/mol | CAS Common Chemistry |
| 269.304 g/mol | RDKit | |
| Density | 1.31 g/cm³ | CAS Common Chemistry |
| 1.31 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methyl_red | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=CC=CC1N=NC2=CC=C(C=C2)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H15N3O2/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=CEQFOVLGLXCDCX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181-182 °C | CAS Common Chemistry |
| Name | Methyl red | CAS Common Chemistry |
| Heavy Atom Count | 20 | 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 | 3.866200000000002 | RDKit |
| 3.8662 | RDKit | |
| Molar Refractivity | 78.34630000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 269.11642672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 269.30 g/mol; density = 1.310 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H15N3O2.
