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Molecule
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
Identifiers
CAS Registry Number
586-91-4
SMILES
O=C(O)c1ccc(N=Nc2ccc(C(=O)O)cc2)cc1
InChI Key
NWHZQELJCLSKNV-UHFFFAOYSA-N
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)
Names and Synonyms
- 4,4′-(1,2-Diazenediyl)Bis[Benzoic Acid] Systematic Name
- Benzoic acid, 4,4′-(1,2-diazenediyl)bis- Synonym
- Benzoic acid, 4,4′-azodi- Synonym
- Benzoic acid, 4,4′-azobis- Synonym
- Benzoic acid, p,p′-azodi- Synonym
- 4,4′-(1,2-Diazenediyl)bis[benzoic acid] Synonym
- 4,4′-Azobenzenedicarboxylic acid Synonym
- 4,4′-Azobisbenzoic acid Synonym
- 4,4′-Azodibenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.24 g/mol | CAS Common Chemistry |
| 270.244 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 |
| 99.32 Ų | RDKit | |
| LogP | 3.498400000000001 | RDKit |
| 3.4984 | RDKit | |
| Molar Refractivity | 70.97860000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 270.0640568 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 270.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H10N2O4.
