HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Isopropoxybenzoesure
NSC 16646 · NSC 83240 · AKOS BB-8630 · AKOS BBB/275 · AKOS B000069 · Fustic extract · ASISCHEM T31128 · AKOS BBS-00002792
Identifikatoren & physikalische Daten
| CAS No. | 13205-46-4 |
|---|---|
| Summenformel | C10H12O3 |
| Durchschnittliche Molmasse | 180,2 g/mol |
| Monoisotopische Masse | 180,07864424 g/mol |
| SMILES | CC(C)Oc1ccc(C(=O)O)cc1 |
| InChIKey | ZVERWTXKKWSSHH-UHFFFAOYSA-N |
| PubChem CID | 72972 |
| ChEMBL | CHEMBL1490033 |
| EC No. | 236-169-4 |
| DTXSID | DTXSID20157323 |
| Lokaler Name | 4-Isopropoxybenzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 2,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 169 |
| Schmelzpunkt | 164-167 °C (lit.) |
| Siedepunkt | 297℃ |
| Dichte | 1.130 |
| Brechungsindex | 1.5160 (estimate) |
| Flammpunkt | 116℃ |
| Lagerbedingungen | Store below +30°C. |
| pKa (Säurekonstante) | pK1:4.68 (20°C) |
| Aggregatzustand | powder to crystal |
| Farbe | White to Almost white |
| Löslichkeit | Insoluble in water. |
| InChI | 1S/C10H12O3/c1-7(2)13-9-5-3-8(4-6-9)10(11)12/h3-7H,1-2H3,(H,11,12) |
| InChIKey | ZVERWTXKKWSSHH-UHFFFAOYSA-N |
| SMILES | CC(C)Oc1ccc(cc1)C(O)=O |
| CAS Datenbank | 13205-46-4(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (85.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 7 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.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. |
|---|---|
| Regulatorische Informationen | Benzoic acid, 4-(1-methylethoxy)-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (85.7%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29189900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 24/25 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 13 - Non Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Isopropoxybenzoic acid is used to prepare 5-(4-isopropoxyphenyl)-N-phenyl-1,3,4-thiadiazol-2-amine by reacting with N-phenylhydrazinecarbothioamide in the presence of phosphorusoxychloride.