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1,3-Dihydroisobenzofuran
1,3-DIHYDROISOBENZOFURAN · Isobenzofuran · 1,3-DIHYDRO-2-BENZOFURAN · PHTHALAN · Phthalane · 2-Oxaindan · ISOCOUMARAN · Phthalan 97%
Identifikatoren & physikalische Daten
| CAS No. | 496-14-0 |
|---|---|
| Summenformel | C8H8O |
| Durchschnittliche Molmasse | 120,15 g/mol |
| Monoisotopische Masse | 120,05751488 g/mol |
| SMILES | c1ccc2c(c1)COC2 |
| InChIKey | SFLGSKRGOWRGBR-UHFFFAOYSA-N |
| PubChem CID | 10327 |
| ChEMBL | CHEMBL457734 |
| EC No. | 207-815-2 |
| DTXSID | DTXSID60197920 |
| Lokaler Name | 1,3-Dihydroisobenzofuran |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 9,2 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 88,7 |
| Stoffklassen | Other Classes -> Benzofuran Derivatives |
| SpringerMaterials Properties | Schoenflies notation |
| LogP (Verteilungskoeffizient) | 1.63 |
| Dampfdruck | 0.74 [mmHg] |
| Physical Description | Clear yellow liquid[Sigma-Aldrich MSDS] |
| Schmelzpunkt | 6°C |
| Siedepunkt | 192 °C (lit.) |
| Dichte | 1.098 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.546(lit.) |
| Flammpunkt | 146 °F |
| Löslichkeit | Low aqueous solubility. |
| Aggregatzustand | Liquid |
| Farbe | Colorless to Almost colorless |
| BRN | 111932 |
| InChI | 1S/C8H8O/c1-2-4-8-6-9-5-7(8)3-1/h1-4H,5-6H2 |
| InChIKey | SFLGSKRGOWRGBR-UHFFFAOYSA-N |
| SMILES | C1OCc2ccccc12 |
| CAS Datenbank | 496-14-0(CAS DataBase Reference) |
| NIST chemische Informationen | Phthalan(496-14-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH227 (100%): Combustible liquid [Warning Flammable liquids]P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Isobenzofuran, 1,3-dihydro-: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | See Benzofuran. |
| Hazard Classes and Categories | Flam. Liq. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29321900 |
| R-Sätze (R) | 36/37/38 |
| Sicherheitshinweise (S) | 24/25-3/9/49 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
Phthalan s a benzofuran compound participating in a variety of organic reactions. It is used in the arylation of tetrahydroquinolines and isochromans, as well as the oxidation and amination of benzylic sp3 C-H bonds.