HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Phenoxybenzoesure
3-phenoxybenzoic · RARECHEM AL BE 0058 · m-phenoxy-benzoicaci · 3-phenoxy-benzoicaci · M-PHENOXYBENZOIC ACID · 3-PHENOXYBENZOIC ACID · Permethrin Impurity 1 · Permethrin Impurity 9
Identifikatoren & physikalische Daten
| CAS No. | 3739-38-6 |
|---|---|
| Summenformel | C13H10O3 |
| Durchschnittliche Molmasse | 214,22 g/mol |
| Monoisotopische Masse | 214,06299418 g/mol |
| SMILES | O=C(O)c1cccc(Oc2ccccc2)c1 |
| InChIKey | NXTDJHZGHOFSQG-UHFFFAOYSA-N |
| PubChem CID | 19539 |
| ChEMBL | CHEMBL663 |
| ChEBI | CHEBI:72631 |
| EC No. | 223-121-2 |
| DTXSID | DTXSID1038321 |
| Lokaler Name | 3-Phenoxybenzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 3,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 233 |
| Pestizide | Pesticides -> Insecticides -> Pyrethroid insecticides -> Pyrethroid ester insecticides -> Transformation productsPesticide -> transformation productEnvironmental transformation -> Pesticide transformation products (metabolite, successor)Pesticide degradation product |
| LogP (Verteilungskoeffizient) | 3.913.6 |
| Schmelzpunkt | 149 - 150 °C147-149 °C (lit.) |
| Physical Description | Solid |
| Collision Cross Section | 155.6 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID1038321]155.84 Ų [M-H]- |
| Siedepunkt | 314.35°C (rough estimate) |
| Dichte | 1.1956 (rough estimate) |
| Brechungsindex | 1.5090 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly)It is soluble in water. |
| pKa (Säurekonstante) | 3.95(at 25℃) |
| Aggregatzustand | Solid |
| Farbe | White to Off-White |
| BRN | 2105574 |
| InChI | InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15) |
| InChIKey | NXTDJHZGHOFSQG-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=CC(OC2=CC=CC=C2)=C1 |
| CAS Datenbank | 3739-38-6(CAS DataBase Reference) |
| EPA chemische Informationen | Benzoic acid, 3-phenoxy- (3739-38-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 73 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Hazard Traits - Developmental ToxicityEndocrine ToxicityNeurotoxicityOther Toxicological Hazard TraitsReproductive Toxicity |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| USGS Health-Based Screening Levels for Evaluating Water-Quality | 3-Phenoxybenzoic acid68873Pesticide degradation productSmith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 3077 |
| Zollcode | 29189090 |
| RTECS-Nr. | DH6293500 |
| R-Sätze (R) | 36/37/38 |
| Toxizität | mouse,LD50,intraperitoneal,350mg/kg (350mg/kg),Journal of Agricultural and Food Chemistry. Vol. 25, Pg. 9, 1977. |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Gefahrenklasse | 9 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3-Phenoxybenzoic acid was used as standard in the determination of urinary residues of 3-phenoxybenzoic acid by GLC with electron-capture detection method. It was also used in the synthesis of poly(ether-ketones).