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Molecule
4-Azidobenzoic Acid
CAS: 6427-66-3 · C7H5N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6427-66-3
- Molecular Formula
- C7H5N3O2
- Molecular Mass
- 163.14 g/mol
Identifiers
CAS Registry Number
6427-66-3
SMILES
[N-]=[N+]=Nc1ccc(C(=O)O)cc1
InChI Key
PQXPAFTXDVNANI-UHFFFAOYSA-N
InChI
InChI=1S/C7H5N3O2/c8-10-9-6-3-1-5(2-4-6)7(11)12/h1-4H,(H,11,12)
Names and Synonyms
- 4-Azidobenzoic Acid Systematic Name
- Benzoic acid, 4-azido- Synonym
- Benzoic acid, p-azido- Synonym
- 4-Azidobenzoic acid Synonym
- p-Azidobenzoic acid Synonym
- 4-Carboxyphenyl azide Synonym
- NSC 80932 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.14 g/mol | CAS Common Chemistry |
| 163.136 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 |
| 86.06 Ų | RDKit | |
| 85.81 Ų | chempirical lib | |
| LogP | 2.3266 | RDKit |
| Molar Refractivity | 42.20730000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 163.0381764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 163.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5N3O2.
