HuagongsheHuagongshe Chemistry Print Report · For research reference only
4-Iodo-3,5-dimethyl-1,2-oxazole
BUTTPARK 97\06-60 · 4-IODO-3,5-DIMETHYLISOXAZOLE · 3,5-DIMETHYL-4-IODOISOXAZOLE · 3.5-dimethyl-4-iodoisorazole · 4-Iodo-3,5-dimethyl-1,2-oxazole · Isoxazole, 4-iodo-3,5-dimethyl- · 4-Iodo-3,5-dimethylisoxazole>3,5-DIMETHYL-4-IODOISOXAZOLE 97% · 3,5-diMethyl-4-iodoMethylisoxazole
Identifiers & Physical Properties
| CAS No. | 10557-85-4 |
|---|---|
| Molecular formula | C5H6INO |
| Average molar mass | 223.01 g/mol |
| Monoisotopic mass | 222.94941181 g/mol |
| SMILES | Cc1noc(C)c1I |
| InChIKey | NMNOXVWRJISEFE-UHFFFAOYSA-N |
| PubChem CID | 613883 |
| ChEMBL | CHEMBL5412728 |
| EC No. | 675-469-3 |
| DTXSID | DTXSID90346666 |
Chemical & Physical Properties
| XLogP | 1.8 |
|---|---|
| Topological polar surface area | 26 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 0 |
| Heavy atoms | 8 |
| Formal charge | 0 |
| Complexity | 88.5 |
| Melting point | 51 °C |
| Boiling point | 239.2±35.0 °C(Predicted) |
| Density | 1.8763 (estimate) |
| Storage conditions | Keep in dark place,Sealed in dry,Room Temperature |
| Solubility | soluble in Methanol |
| Physical state | powder to crystal |
| pKa (acidity coefficient) | -2.30±0.28(Predicted) |
| Color | Light yellow to Yellow to Orange |
| Sensitivity | Light Sensitive |
| InChI | InChI=1S/C5H6INO/c1-3-5(6)4(2)8-7-3/h1-2H3 |
| InChIKey | NMNOXVWRJISEFE-UHFFFAOYSA-N |
| SMILES | O1C(C)=C(I)C(C)=N1 |
| CAS DataBase Reference | 10557-85-4(CAS DataBase Reference) |
| GHS pictogram | GHS06,GHS08,GHS09 |
| Signal word | Warning |
| GHS hazard statements | H301-H315-H317-H319-H330-H335-H350-H372-H411 |
| GHS precautionary statements | P201-P202-P264b-P270-P271-P272-P280-P284-P302+P352-P304+P340-P305+P351+P338-P310-P330-P362+P364-P403+P233-P405-P501c |
| Risk statements (R) | 41 |
| Safety statements (S) | 24/25-39-26 |
| Hazard class | LIGHT SENSITIVE |
| Customs code | 29349990 |
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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Customs code | 29349990 |
| Risk statements (R) | 41 |
| Signal word | Warning |
| GHS pictogram | GHS06,GHS08,GHS09 |
| Safety statements (S) | 24/25-39-26 |
| Hazard class | LIGHT SENSITIVE |
| GHS hazard statements | H301-H315-H317-H319-H330-H335-H350-H372-H411 |
| GHS precautionary statements | P201-P202-P264b-P270-P271-P272-P280-P284-P302+P352-P304+P340-P305+P351+P338-P310-P330-P362+P364-P403+P233-P405-P501c |
Applications & Uses
Uses
3,5-Dimethylisoxazole is a heterocyclic organic compound that can be used to prepare α4β1 and α4β7 antagonists.