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Molecule
2-Azidoacetic Acid
CAS: 18523-48-3 · C2H3N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18523-48-3
- Molecular Formula
- C2H3N3O2
- Molecular Mass
- 101.06 g/mol
Identifiers
CAS Registry Number
18523-48-3
SMILES
[N-]=[N+]=NCC(=O)O
InChI Key
PPXUUPXQWDQNGO-UHFFFAOYSA-N
InChI
InChI=1S/C2H3N3O2/c3-5-4-1-2(6)7/h1H2,(H,6,7)
Names and Synonyms
- 2-Azidoacetic Acid Systematic Name
- Azidoacetic acid Synonym
- Acetic acid, 2-azido- Synonym
- Acetic acid, azido- Synonym
- 2-Azidoacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 101.06 g/mol | CAS Common Chemistry |
| 101.06499999999998 g/mol | RDKit | |
| 101.065 g/mol | RDKit | |
| Canonical SMILES | [N-]=[N+]=NCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C2H3N3O2/c3-5-4-1-2(6)7/h1H2,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=PPXUUPXQWDQNGO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 16 °C | CAS Common Chemistry |
| Name | 2-Azidoacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 86.06000000000002 Ų | RDKit |
| 86.06 Ų | RDKit | |
| 85.81 Ų | chempirical lib | |
| LogP | 0.3813 | RDKit |
| Molar Refractivity | 21.648799999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 101.022526336 g/mol | RDKit |
| Boiling Point | 116 °C @ 12 Torr | CAS Common Chemistry |
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 = 101.06 g/mol. Edit any field — others recompute live.
