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| CAS No.: | 18523-48-3 |
|---|---|
| Name: | AZIDOACETIC ACID |
| Article Data: | 127 |
| Molecular Structure: | |
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| Formula: | C2H3N3O2 |
| Molecular Weight: | 101.065 |
| Synonyms: | Aceticacid, azido- (6CI,8CI,9CI);2-Azidoacetic acid;Azidoacetic acid; |
| Density: | 1.350 g/mL at 25 °C |
| Melting Point: | 13-15 °C |
| Boiling Point: | 98-100°C 0,1mm |
| Flash Point: | >110℃ |
| Solubility: | Soluble in water |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 2-5-11 |
| Safety: | 26-36/37/39 |
| PSA: | 87.05000 |
| LogP: | -0.16594 |
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Specification
The IUPAC name of Azidoacetic acid is 2-azidoacetic acid . With the CAS registry number 18523-48-3, it is also named as acetic acid, 2-azido- ; Triazoacetic acid . This product is highly flammable. It will produce toxic nitrogen oxide fumes when heating. It is risk of explosion by shock, friction, fire or other source of ignition. It may cause an explosion by heating . In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. So the storage environment should be ventilate, low-temperature and dry.
Through matrix isolation infrared spectroscopy and real-time ultraviolet photoelectron spectroscopy, the thermal decomposition of Azidoacetic acid (N3CH2CO2H) has been studied. The results are consistent with the vapor phase thermal decomposition following a pathway involving concerted ejection of molecular N2 and CO2 and methanimine (CH2NH). There was not found the presence of intermediates such as the nitrene NCH2CO2H or the imine HNCHCO2H. The CH2NH further decomposes to give HCN and H2 at higher temperatures.
The other characteristics of this product can be summarized as: (1)ACD/LogP: -0.17 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): -2.59 ; (4)ACD/LogD (pH 7.4): -3.82 ; (5)ACD/BCF (pH 5.5): 1 ; (6)ACD/BCF (pH 7.4): 1 ; (7)ACD/KOC (pH 5.5): 1 ; (8)ACD/KOC (pH 7.4): 1 ; (9)#H bond acceptors: 5 ; (10)#H bond donors: 1 ; (11)#Freely Rotating Bonds: 2 ; (12)Rotatable Bond Count: 2 ; (13)Exact Mass: 101.022526 ; (14)MonoIsotopic Mass: 101.022526 ; (15)Topological Polar Surface Area: 51.7 ; (16)Heavy Atom Count: 7 ; (17)Complexity: 114.
People can use the following data to convert to the molecule structure.
1.SMILES: [N-]=[N+]=N/CC(=O)O;
2.InChI: InChI=1/C2H3N3O2/c3-5-4-1-2(6)7/h1H2,(H,6,7);
3.InChIKey: PPXUUPXQWDQNGO-UHFFFAOYAS.