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4-Azidobenzoic Acid
CAS: 6427-66-3 | C7H5N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6427-66-3
Molecular Formula:
C7H5N3O2
Molecular Mass:
163.14 g/mol
Names and Synonyms:
4-Azidobenzoic Acid
Benzoic acid, 4-azido-
Benzoic acid, p-azido-
4-Azidobenzoic acid
p-Azidobenzoic acid
4-Carboxyphenyl azide
NSC 80932
Identifiers:
SMILES:
[N-]=[N+]=Nc1ccc(C(=O)O)cc1
InChI:
InChI=1S/C7H5N3O2/c8-10-9-6-3-1-5(2-4-6)7(11)12/h1-4H,(H,11,12)
Key Properties
Melting Point
180 °C @ Solvent: Water
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 | 163.14 g/mol | CAS Common Chemistry |
| 163.136 g/mol | RDKit | |
| 163.0381764 g/mol | RDKit | |
| Canonical SMILES | [N-]=[N+]=NC1=CC=C(C=C1)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5N3O2/c8-10-9-6-3-1-5(2-4-6)7(11)12/h1-4H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=PQXPAFTXDVNANI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 4-Azidobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.06000000000002 Ų | RDKit |
| LogP | 2.3266 | RDKit |
| Molar Refractivity | 42.20730000000001 | RDKit |
