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2-(4-Chlorphenyl)-3-methylbuttersure
2-(4-Chlorophenyl)-3-methylbutanoic acid · Zinc00403986 · Zinc00403987 · TIMTEC-BB SBB008321 · (RS)-Fenvaleric acid · Fenvalerate (free acid) · PARA-CHLOROPHENYLISOVALERICACID · FENVALERATE FREE ACID METABOLITE
Identifikatoren & physikalische Daten
| CAS No. | 2012-74-0 |
|---|---|
| Summenformel | C11H13ClO2 |
| Durchschnittliche Molmasse | 212,67 g/mol |
| Monoisotopische Masse | 212,06040734 g/mol |
| SMILES | CC(C)C(C(=O)O)c1ccc(Cl)cc1 |
| InChIKey | VTJMSIIXXKNIDJ-UHFFFAOYSA-N |
| PubChem CID | 16197 |
| ChEMBL | CHEMBL593203 |
| ChEBI | CHEBI:39345 |
| EC No. | 217-934-1 |
| DTXSID | DTXSID00883537 |
| Lokaler Name | 2-(4-Chlorphenyl)-3-methylbuttersure |
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 | 14 |
| Formalladung | 0 |
| Komplexität | 195 |
| LogP (Verteilungskoeffizient) | 3.38 |
| Schmelzpunkt | 87-91 °C(lit.) |
| Siedepunkt | 318.7±17.0 °C(Predicted) |
| Dichte | 1.184±0.06 g/cm3(Predicted) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (slightly), DMSO (Slightly) |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 4.13±0.10(Predicted) |
| Farbe | White to Orange to Green |
| InChI | 1S/C11H13ClO2/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14) |
| InChIKey | VTJMSIIXXKNIDJ-UHFFFAOYSA-N |
| SMILES | CC(C)C(C(O)=O)c1ccc(Cl)cc1 |
| CAS Datenbank | 2012-74-0(CAS DataBase Reference) |
| EPA chemische Informationen | Benzeneacetic acid, 4-chloro-.alpha.-(1-methylethyl)- (2012-74-0) |
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 41 reports by companies from 4 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 | 2916399090 |
| RTECS-Nr. | ES8450000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
2-(4-Chlorophenyl)-3-methylbutanoic Acid can be used for the multi-residue analysis of organic pollutants in hair and urine for matrices composition.