HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-(2-Methylphenyl)propionic acid
3-(2-Methylphenyl)propanoic acid · 3-o-Tolylpropanoic acid · 3-o-Tolyl-propionic acid · 2-Methylhydrociamic acid · 2-METHYLHYDROCINNAMIC ACID · 1-methyl-3-prop-2-enylbenzene · 3-(2-Methylphenyl)propionicaci · 2-MethylhydrocinnaMic acid 99%
Identifikatoren & physikalische Daten
| CAS No. | 22084-89-5 |
|---|---|
| Summenformel | C10H12O2 |
| Durchschnittliche Molmasse | 164,2 g/mol |
| Monoisotopische Masse | 164,08372962 g/mol |
| SMILES | Cc1ccccc1CCC(=O)O |
| InChIKey | JIRKNEAMPYVPTD-UHFFFAOYSA-N |
| PubChem CID | 30938 |
| ChEMBL | CHEMBL2252086 |
| EC No. | 627-273-4 |
| DTXSID | DTXSID90176586 |
Chemische & physikalische Eigenschaften
| XLogP | 2,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 154 |
| Schmelzpunkt | 100-103 °C(lit.) |
| Siedepunkt | 293.3±9.0 °C(Predicted) |
| Dichte | 1.097±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | pK1:4.66 (25°C) |
| Löslichkeit | Soluble in water. |
| InChI | 1S/C10H12O2/c1-8-4-2-3-5-9(8)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12) |
| InChIKey | JIRKNEAMPYVPTD-UHFFFAOYSA-N |
| SMILES | Cc1ccccc1CCC(O)=O |
| CAS Datenbank | 22084-89-5(CAS DataBase Reference) |
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 46 reports by companies from 6 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 |
| Zollcode | 29163990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3-(2-Methylphenyl)propionic acid is a carboxylic acid building block. It participates in the synthesis of 2-methyl-3-phenylpropanol.