HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
p-Octylbenzoesure
4-OCTYLBENZOIC ACID · 4-octyl-benzoicaci · p-octyl-benzoicaci · P-OCTYLBENZOIC ACID · TIMTEC-BB SBB008601 · RARECHEM AL BE 0561 · 4-n-Octylbenzoic acid · P-N-OCTYL BENZOIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 3575-31-3 |
|---|---|
| Summenformel | C15H22O2 |
| Durchschnittliche Molmasse | 234,33 g/mol |
| Monoisotopische Masse | 234,16197994 g/mol |
| SMILES | CCCCCCCCc1ccc(C(=O)O)cc1 |
| InChIKey | ZQLDNJKHLQOJGE-UHFFFAOYSA-N |
| PubChem CID | 19147 |
| ChEMBL | CHEMBL3273770 |
| EC No. | 222-692-5 |
| DTXSID | DTXSID4063088 |
| Lokaler Name | p-Octylbenzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 6,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 8 |
| Schwere Atome | 17 |
| Formalladung | 0 |
| Komplexität | 205 |
| SpringerMaterials Properties | Chemical diffusion |
| Schmelzpunkt | 97-98 °C(lit.) |
| Siedepunkt | 361.43°C (estimate) |
| Dichte | 1.002 |
| Brechungsindex | 1.5262 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 4.36±0.10(Predicted) |
| Farbe | Crystals from EtOH (aq) |
| Löslichkeit | Soluble in methanol, hot hexane, hot ethanol and 2-propanol and toluene. Insoluble in water. |
| BRN | 1954607 |
| InChI | 1S/C15H22O2/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)15(16)17/h9-12H,2-8H2,1H3,(H,16,17) |
| InChIKey | ZQLDNJKHLQOJGE-UHFFFAOYSA-N |
| SMILES | CCCCCCCCc1ccc(cc1)C(O)=O |
| CAS Datenbank | 3575-31-3(CAS DataBase Reference) |
| EPA chemische Informationen | Benzoic acid, 4-octyl- (3575-31-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | 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%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29163990 |
| RTECS-Nr. | DH5945000 |
| R-Sätze (R) | 36/37-22 |
| Toxizität | LD50 ivn-mus: 56 mg/kg CSLNX* NX#10074 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 22-24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-n-Octylbenzoic acid is used as a pharmaceutical intermediate.