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3-[2-[4-(Dimethylamino)Phenyl]Diazenyl]Benzoic Acid
CAS: 20691-84-3 | C15H15N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20691-84-3
Molecular Formula:
C15H15N3O2
Molecular Mass:
269.30 g/mol
Names and Synonyms:
3-[2-[4-(Dimethylamino)Phenyl]Diazenyl]Benzoic Acid
Benzoic acid, 3-[2-[4-(dimethylamino)phenyl]diazenyl]-
Benzoic acid, m-[[p-(dimethylamino)phenyl]azo]-
Benzoic acid, 3-[[4-(dimethylamino)phenyl]azo]-
3-[2-[4-(Dimethylamino)phenyl]diazenyl]benzoic acid
3′-Carboxy-4-dimethylaminoazobenzene
3-[4-(Dimethylamino)phenylazo]benzoic acid
m-Methyl red
Meta-methyl red
3-[[4-(Dimethylamino)phenyl]diazenyl]benzoic acid
Identifiers:
SMILES:
CN(C)c1ccc(N=Nc2cccc(C(=O)O)c2)cc1
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)
Key Properties
Melting Point
207-208 °C
CAS Common Chemistry
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 | 269.30 g/mol | CAS Common Chemistry |
| 269.304 g/mol | RDKit | |
| 269.11642672 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 |
| LogP | 3.866200000000002 | RDKit |
| Molar Refractivity | 78.34630000000004 | RDKit |
