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2-Azidoacetic Acid
CAS: 18523-48-3 | C2H3N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18523-48-3
Molecular Formula:
C2H3N3O2
Molecular Mass:
101.06 g/mol
Names and Synonyms:
2-Azidoacetic Acid
Acetic acid, 2-azido-
Acetic acid, azido-
2-Azidoacetic acid
Azidoacetic acid
Identifiers:
SMILES:
[N-]=[N+]=NCC(=O)O
InChI:
InChI=1S/C2H3N3O2/c3-5-4-1-2(6)7/h1H2,(H,6,7)
Key Properties
Boiling Point
116 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
16 °C
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 | 101.06 g/mol | CAS Common Chemistry |
| 101.06499999999998 g/mol | RDKit | |
| 101.022526336 g/mol | RDKit | |
| Boiling Point | 116 °C @ Press: 12 Torr | CAS Common Chemistry |
| 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 |
| LogP | 0.3813 | RDKit |
| Molar Refractivity | 21.648799999999994 | RDKit |
