HuagongsheHuagongshe Chemistry Print Report · For research reference only
3-Isoxazolamine
ISOXAZOL-3-AMINE · 1,2-oxazol-3-aMine · Isoxazolamine · 3-Isoxazolamine · 3-Amineisoxazole · 3-AMINOISOXAZOLE · isoxazol-3-ylamine · 3-Aminoisoxazole,95%
Identifiers & Physical Properties
| CAS No. | 147815-03-0 |
|---|---|
| Molecular formula | C3H4N2O |
| Average molar mass | 84.08 g/mol |
| Monoisotopic mass | 84.03236275 g/mol |
| SMILES | Nc1ccon1 |
| InChIKey | RHFWLPWDOYJEAL-UHFFFAOYSA-N |
| PubChem CID | 1810216 |
| EC No. | 605-748-7 |
| DTXSID | DTXSID701024771 |
Chemical & Physical Properties
| XLogP | 0 |
|---|---|
| Topological polar surface area | 52.1 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 0 |
| Heavy atoms | 6 |
| Formal charge | 0 |
| Complexity | 48.1 |
| Melting point | 148-150 °C(Solv: ethyl ether (60-29-7)ligroine (8032-32-4)) |
| Boiling point | 226-228 °C(lit.) |
| Density | 1.138 g/mL at 25 °C(lit.) |
| Refractive index | n20/D 1.511(lit.) |
| Flash point | >230 °F |
| Storage conditions | 2-8°C(protect from light) |
| pKa (acidity coefficient) | 2.27±0.10(Predicted) |
| Physical state | Liquid |
| Color | Clear yellow |
| InChI | InChI=1S/C3H4N2O/c4-3-1-2-6-5-3/h1-2H,(H2,4,5) |
| InChIKey | RHFWLPWDOYJEAL-UHFFFAOYSA-N |
| SMILES | O1C=CC(N)=N1 |
| CAS DataBase Reference | 1750-42-1(CAS DataBase Reference) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type ABEK (EN14387) respirator filter |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38-37/38-36 |
| Safety statements (S) | 26 |
| Water hazard class (WGK) | 3 |
| Hazard Note | Irritant |
| Customs code | 29349990 |
| Storage class | 10 - Combustible liquids |
| Hazard class | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Safety & Regulations
| GHS classification | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 46 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| CSL Reaction Information | CSL001423-AMINOISOXAZOLE3-aminoisoxazole can decompose explosively.N-O bondS (up to 1g)Heating the compound in the ARC led to a thermal runaway with a sudden increase in pressure. Onset temperature was 186 degrees C. |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type ABEK (EN14387) respirator filter |
| Water hazard class (WGK) | 3 |
| Customs code | 29349990 |
| Risk statements (R) | 36/37/38-37/38-36 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| hazard_note | Irritant |
| Safety statements (S) | 26 |
| Storage class | 10 - Combustible liquids |
| Target organs | Respiratory system |
| GHS hazard statements | H315-H319-H335 |
| Hazard class | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| GHS precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
Applications & Uses
Uses
3-Aminoisoxazole (isoxazol-3-amine) may be used in the following studies:As a reagent in the synthesis of N-(4-(N-isoxazol-3-ylsulfamoyl)phenyl)acetamide.As a starting material in the synthesis of N-(isoxazol-3-yl)-N′-(carbomethoxy)thiourea.As a starting material in the synthesis of (Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxy-iminoacetic acid, a side-chain of the fourth generation of cephem antibiotics.
General Description
3-Aminoisoxazole (isoxazol-3-amine) is a 3-substituted isoxazole derivative. It is a structural isomer of 5-aminoisoxazole.