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4,4′-(1,2-Diazenediyl)Bis[Benzoic Acid]
CAS: 586-91-4 | C14H10N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
586-91-4
Molecular Formula:
C14H10N2O4
Molecular Mass:
270.24 g/mol
Names and Synonyms:
4,4′-(1,2-Diazenediyl)Bis[Benzoic Acid]
Benzoic acid, 4,4′-(1,2-diazenediyl)bis-
Benzoic acid, 4,4′-azodi-
Benzoic acid, 4,4′-azobis-
Benzoic acid, p,p′-azodi-
4,4′-(1,2-Diazenediyl)bis[benzoic acid]
4,4′-Azobenzenedicarboxylic acid
4,4′-Azobisbenzoic acid
4,4′-Azodibenzoic acid
Identifiers:
SMILES:
O=C(O)c1ccc(N=Nc2ccc(C(=O)O)cc2)cc1
InChI:
InChI=1S/C14H10N2O4/c17-13(18)9-1-5-11(6-2-9)15-16-12-7-3-10(4-8-12)14(19)20/h1-8H,(H,17,18)(H,19,20)
Key Properties
Melting Point
117 °C @ Solvent: Ligroine
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 | 270.24 g/mol | CAS Common Chemistry |
| 270.244 g/mol | RDKit | |
| 270.0640568 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(N=NC2=CC=C(C=C2)C(=O)O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H10N2O4/c17-13(18)9-1-5-11(6-2-9)15-16-12-7-3-10(4-8-12)14(19)20/h1-8H,(H,17,18)(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=NWHZQELJCLSKNV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 4,4′-(1,2-Diazenediyl)bis[benzoic acid] | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 99.32000000000001 Ų | RDKit |
| LogP | 3.498400000000001 | RDKit |
| Molar Refractivity | 70.97860000000003 | RDKit |
