HuagongsheHuagongshe Chemistry Print Report · For research reference only
4-Isoxazolecarboxylic acid, 3-(2,6-dichlorophenyl)-5-methyl-
RARECHEM AL BO 1567 · Dicloxacillin Impurity D · Dicloxacillin EP Impurity D · (2S)-CIS-(+)-HYDROXY LACTUM · 3-(2,6-dichlorophenyl)-5-methy · Dicloxacillin Sodium impurity D · Dicloxacillin sodium EP Impurity D · 4-Carboxy-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole
Identifiers & Physical Properties
| CAS No. | 3919-76-4 |
|---|---|
| Molecular formula | C11H7Cl2NO3 |
| Average molar mass | 272.08 g/mol |
| Monoisotopic mass | 270.9802985 g/mol |
| SMILES | Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O |
| InChIKey | WQXUUMUOERZZAE-UHFFFAOYSA-N |
| PubChem CID | 77521 |
| EC No. | 223-487-3 |
| DTXSID | DTXSID5063233 |
Chemical & Physical Properties
| XLogP | 3.2 |
|---|---|
| Topological polar surface area | 63.3 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 2 |
| Heavy atoms | 17 |
| Formal charge | 0 |
| Complexity | 292 |
| Melting point | 221 °C |
| Storage conditions | 2-8°C |
| Solubility | DMSO (Slightly), Methanol (Slightly) |
| Physical state | Solid |
| Color | Pale Yellow |
| BRN | 806524 |
| InChI | InChI=1S/C11H7Cl2NO3/c1-5-8(11(15)16)10(14-17-5)9-6(12)3-2-4-7(9)13/h2-4H,1H3,(H,15,16) |
| InChIKey | WQXUUMUOERZZAE-UHFFFAOYSA-N |
| SMILES | O1C(C)=C(C(O)=O)C(C2=C(Cl)C=CC=C2Cl)=N1 |
| CAS DataBase Reference | 3919-76-4(CAS DataBase Reference) |
| FDA UNII | GMQ99QP4XQ |
| EPA Substance Registry System | 4-Isoxazolecarboxylic acid, 3-(2,6-dichlorophenyl)-5-methyl- (3919-76-4) |
| UNSPSC Code | 41116107 |
| NACRES | NA.24 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302 |
| GHS precautionary statements | P264-P270-P301+P312a-P330-P501a |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38-22 |
| Safety statements (S) | 22-36/37-36/37/39-26 |
| Hazard Note | Harmful |
| TSCA inventory status | TSCA listed |
| Customs code | 2935909550 |
Safety & Regulations
| GHS classification | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 6 reports by companies from 2 notifications to the ECHA C&L Inventory.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| TSCA inventory status | TSCA listed |
| Customs code | 2935909550 |
| Risk statements (R) | 36/37/38-22 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| hazard_note | Harmful |
| Safety statements (S) | 22-36/37-36/37/39-26 |
| GHS hazard statements | H302 |
| GHS precautionary statements | P264-P270-P301+P312a-P330-P501a |
Applications & Uses
Uses
3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carboxylic acid is used in the preparation of isoxazolyl penicillin derivatives.
Uses
3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolylcarboxylic Acid (Dicloxacillin EP Impurity D) is used in the preparation of isoxazolyl penicillin derivatives.