HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Propylbenzoic acid
3BA · 4-propylbenzoate · Compound Fr13836 · TIMTEC-BB SBB006558 · P-PROPYLBENZOIC ACID · 4-PROPYLBENZOIC ACID · Right propyl benzoate · 4-N-PROPYLBENZOIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 2438-05-3 |
|---|---|
| Summenformel | C10H12O2 |
| Durchschnittliche Molmasse | 164,2 g/mol |
| Monoisotopische Masse | 164,08372962 g/mol |
| SMILES | CCCc1ccc(C(=O)O)cc1 |
| InChIKey | ATZHGRNFEFVDDJ-UHFFFAOYSA-N |
| PubChem CID | 137601 |
| ChEMBL | CHEMBL116159 |
| ChEBI | CHEBI:167819 |
| EC No. | 607-366-6 |
| DTXSID | DTXSID5046564 |
Chemische & physikalische Eigenschaften
| XLogP | 3,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 146 |
| LogP (Verteilungskoeffizient) | 3.42 |
| Schmelzpunkt | 142-144 °C (lit.) |
| Siedepunkt | 288.61°C (estimate) |
| Dichte | 1.0670 (estimate) |
| Brechungsindex | 1.5198 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | very faint turbidity in Methanol |
| Aggregatzustand | Needles or Crystalline Powder |
| pKa (Säurekonstante) | 4.37±0.10(Predicted) |
| Farbe | White to yellow |
| BRN | 1934550 |
| InChI | InChI=1S/C10H12O2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4-7H,2-3H2,1H3,(H,11,12) |
| InChIKey | ATZHGRNFEFVDDJ-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C(CCC)C=C1 |
| CAS Datenbank | 2438-05-3(CAS DataBase Reference) |
| NIST chemische Informationen | 4-N-propylbenzoic acid(2438-05-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 2.1% (1 of 48) of reports.WarningH315 (97.9%): 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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (97.9%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29163990 |
| R-Sätze (R) | 36/37/38-22 |
| Gefahrensymbole | Xi,Xn |
| Sicherheitshinweise (S) | 26-37/39 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Propylbenzoic acid was used in the preparation of [2,7-dimethoxy-8-(4-propylbenzoyl)naphthalen-1-yl](4-propylphenyl)-methanone.