HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Isopropylbenzoesure
CUMIC ACID · CUMINIC ACID · Benzoic acid, 4-(1-methylethyl)- · p-cumicaci · p-cumic acid · p-Cuminic acid · CuminicAcid>RARECHEM AL BO 0601 · p-isopropyl-benzoicaci
Identifikatoren & physikalische Daten
| CAS No. | 536-66-3 |
|---|---|
| Summenformel | C10H12O2 |
| Durchschnittliche Molmasse | 164,2 g/mol |
| Monoisotopische Masse | 164,08372962 g/mol |
| SMILES | CC(C)c1ccc(C(=O)O)cc1 |
| InChIKey | CKMXAIVXVKGGFM-UHFFFAOYSA-N |
| PubChem CID | 10820 |
| ChEMBL | CHEMBL116158 |
| ChEBI | CHEBI:28122 |
| EC No. | 208-642-5 |
| DTXSID | DTXSID6060210 |
| Lokaler Name | 4-Isopropylbenzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 3,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 155 |
| SpringerMaterials Properties | Boiling point |
| LogP (Verteilungskoeffizient) | 3.403.24 |
| Löslichkeit | 0.151 mg/mL at 25 °Calcohol: soluble(lit.)sparingly soluble |
| Schmelzpunkt | 117 - 118 °C117-120 °C (lit.) |
| Physical Description | Solid |
| Ionization Efficiency | Negative0.0510.5Agilent XCTElectrospray ionizationammonia (10nM) |
| Siedepunkt | 271.8°C |
| Dichte | d4 1.162 |
| Brechungsindex | 1.5198 (estimate) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 4.35±0.10(Predicted) |
| Farbe | White |
| Geruch | Very faint, green-woody-spicy odor, resembling sap from wood, yet overall dry |
| Merck | 14,2618 |
| InChI | 1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12) |
| InChIKey | CKMXAIVXVKGGFM-UHFFFAOYSA-N |
| SMILES | CC(C)c1ccc(cc1)C(O)=O |
| CAS Datenbank | 536-66-3(CAS DataBase Reference) |
| NIST chemische Informationen | Benzoic acid, 4-(1-methylethyl)-(536-66-3) |
| EPA chemische Informationen | 4-Isopropylbenzoic acid (536-66-3) |
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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzoic acid, 4-(1-methylethyl)- |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29163990 |
| RTECS-Nr. | DH3850500 |
| R-Sätze (R) | 36/37/38-20/21/22 |
| Gefahrensymbole | Xi,Xn |
| Sicherheitshinweise (S) | 26-36-36/37/39 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Isopropylbenzoic acid (cuminic acid) was used in the synthesis of three new triorganotin carboxylates bearing methyl, butyl and phenyl substituents at tin, respectively. The products were fully characterized by spectroscopic and thermal techniques, with regard to the coordination number of tin atom, in solution and in the solid state.