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Molecule
3-[2-[4-(Dimethylamino)Phenyl]Diazenyl]Benzoic Acid
CAS: 20691-84-3 · C15H15N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20691-84-3
- Molecular Formula
- C15H15N3O2
- Molecular Mass
- 269.30 g/mol
Identifiers
CAS Registry Number
20691-84-3
SMILES
CN(C)c1ccc(N=Nc2cccc(C(=O)O)c2)cc1
InChI Key
JAMPLPMVLCTBSB-UHFFFAOYSA-N
InChI
InChI=1S/C15H15N3O2/c1-18(2)14-8-6-12(7-9-14)16-17-13-5-3-4-11(10-13)15(19)20/h3-10H,1-2H3,(H,19,20)
Names and Synonyms
- 3-[2-[4-(Dimethylamino)Phenyl]Diazenyl]Benzoic Acid Synonym
- Benzoic acid, 3-[2-[4-(dimethylamino)phenyl]diazenyl]- Synonym
- Benzoic acid, m-[[p-(dimethylamino)phenyl]azo]- Synonym
- Benzoic acid, 3-[[4-(dimethylamino)phenyl]azo]- Synonym
- 3-[2-[4-(Dimethylamino)phenyl]diazenyl]benzoic acid Synonym
- 3′-Carboxy-4-dimethylaminoazobenzene Synonym
- 3-[4-(Dimethylamino)phenylazo]benzoic acid Synonym
- m-Methyl red Synonym
- Meta-methyl red Synonym
- 3-[[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 | |
| Canonical SMILES | O=C(O)C=1C=CC=C(N=NC2=CC=C(C=C2)N(C)C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H15N3O2/c1-18(2)14-8-6-12(7-9-14)16-17-13-5-3-4-11(10-13)15(19)20/h3-10H,1-2H3,(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=JAMPLPMVLCTBSB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 207-208 °C | CAS Common Chemistry |
| Name | 3-[2-[4-(Dimethylamino)phenyl]diazenyl]benzoic acid | 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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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 269.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H15N3O2.
