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Phthalid
Isobenzofuran-1(3H)-one · 1(3H)-ISOBENZOFURANONE · ISOBENZOFURANONE · 2-Benzofuran-1(3H)-one · Phthalid · PHTHALIDE · Phthalanone · AKOS 243-03
Identifikatoren & physikalische Daten
| CAS No. | 87-41-2 |
|---|---|
| Summenformel | C8H6O2 |
| Durchschnittliche Molmasse | 134,13 g/mol |
| Monoisotopische Masse | 134,03677943 g/mol |
| SMILES | O=C1OCc2ccccc21 |
| InChIKey | WNZQDUSMALZDQF-UHFFFAOYSA-N |
| PubChem CID | 6885 |
| ChEMBL | CHEMBL2391738 |
| ChEBI | CHEBI:38085 |
| EC No. | 201-744-0 |
| DTXSID | DTXSID0052594 |
| Lokaler Name | Phthalid |
Chemische & physikalische Eigenschaften
| XLogP | 0,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 153 |
| Stoffklassen | Other Classes -> Esters, Other |
| SpringerMaterials Properties | Boiling point |
| Duftstoffe | Fragrance Ingredient (2-Hydroxymethylbenzoic acid gamma lactone) -> IFRA transparency List |
| Pestizide | Agrochemicals -> Pesticide active substancesActive substance -> EU Pesticides database: Not approved |
| LogP (Verteilungskoeffizient) | 0.80 |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Aromastoffe | EU Flavoring substances |
| Schmelzpunkt | 75 °C71-74 °C (lit.) |
| Physical Description | White powder[Sigma-Aldrich MSDS]Solid |
| Siedepunkt | 290 °C (lit.) |
| Dichte | 1.1 |
| Brechungsindex | 1.5360 (estimate) |
| FEMA | 4195 | PHTHALIDE |
| Flammpunkt | 152 °C |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly)sparingly soluble |
| Aggregatzustand | Crystalline Powder |
| Farbe | White to light beige |
| Geruch | at 100.00 %. sweet tonka coumarin powdery coconut phenolic lactonic |
| Geruchsart | coumarinic |
| Biologische Quelle | synthetic |
| BRN | 114632 |
| Dielektrizitätskonstante | 36.0(23℃) |
| InChI | 1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2 |
| InChIKey | WNZQDUSMALZDQF-UHFFFAOYSA-N |
| SMILES | O=C1OCc2ccccc12 |
| LogP (Verteilungskoeffizient) | 0.99 |
| CAS Datenbank | 87-41-2(CAS DataBase Reference) |
| NIST chemische Informationen | 1(3H)-Isobenzofuranone(87-41-2) |
| EPA chemische Informationen | Phthalide (87-41-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 58.9% (179 of 304) of all reports.WarningH319 (41.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)Aggregated GHS information provided per 304 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: 1(3H)-IsobenzofuranoneCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Status: Active Update: 11-08-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/244871(3H)-Isobenzofuranone: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Intraperitoneal lethal-dose (rat) > 500 mg/kg[RTECS] Safe when used as a flavoring agent in food[EFSA] A strong eye irritant[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Eye Irrit. 2A (41.1%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29322980 |
| RTECS-Nr. | TI3520000 |
| R-Sätze (R) | 36-36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-24/25-37/39 |
| Lagerklasse | 13 - Non Combustible Solids |
Anwendungen & Verwendung
Verwenden
Phthalide may be used in scaffolds for the design of high potency monoamine oxidase (MAO) inhibitors.