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2-Allylphenol
2-ALLYL-3-HYDROXYBENZALDEHYDE · 2-(2-propenyl)phenol · 2LP · 2-AL · DK591 · DKSI225 · -allylphenol · 2 llylphenol
Identifikatoren & physikalische Daten
| CAS No. | 1745-81-9 |
|---|---|
| Summenformel | C9H10O |
| Durchschnittliche Molmasse | 134,17 g/mol |
| Monoisotopische Masse | 134,07316494 g/mol |
| SMILES | C=CCc1ccccc1O |
| InChIKey | QIRNGVVZBINFMX-UHFFFAOYSA-N |
| PubChem CID | 15624 |
| ChEMBL | CHEMBL1229950 |
| ChEBI | CHEBI:39826 |
| EC No. | 217-119-0 |
| DTXSID | DTXSID3022164 |
| Lokaler Name | 2-Allylphenol |
Chemische & physikalische Eigenschaften
| XLogP | 2,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 109 |
| Stoffklassen | Other Classes -> Other Aromatic Compounds |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | Optical coefficient |
| Physical Description | LiquidLight brown liquid with an odor like phenol[Alfa Aesar MSDS] |
| Collision Cross Section | 128.1 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID3022164] |
| Schmelzpunkt | -6 °C |
| Siedepunkt | 220 °C (lit.) |
| Dichte | 1.028 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.546(lit.) |
| Flammpunkt | 192 °F |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | 7 g/L (20°C)7 g/L (20 ºC) |
| pKa (Säurekonstante) | pK1: 10.28 (25°C) |
| Aggregatzustand | Oil |
| Farbe | Colourless |
| pH | 6-7 (100g/l, H2O, 20℃) |
| BRN | 742121 |
| InChI | 1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2 |
| InChIKey | QIRNGVVZBINFMX-UHFFFAOYSA-N |
| SMILES | Oc1ccccc1CC=C |
| LogP (Verteilungskoeffizient) | 2.91 |
| CAS Datenbank | 1745-81-9(CAS DataBase Reference) |
| NIST chemische Informationen | Phenol, 2-(2-propenyl)-(1745-81-9) |
| EPA chemische Informationen | Phenol, 2-(2-propenyl)- (1745-81-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301+H311 (63.6%): Toxic if swallowed or in contact with skin [Danger Acute toxicity, oralacute toxicity, dermal]P260, P262, P264, P264+P265, P270, P273, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P361+P364, P363, P391, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 195 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Phenol, 2-(2-propen-1-yl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 2-(2-propen-1-yl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 02-09-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/210642-Allylphenol: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Causes burnsInhalation may cause corrosive injuries to upper respiratory tract and lungsHarmful by ingestion and skin absorption[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Acute Tox. 3 (91.3%) |
| Unerwünschte Wirkungen | Dermatotoxin - Skin burns. |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2923 8/PG 3 |
| Zollcode | 29071900 |
| RTECS-Nr. | SJ3850000 |
| R-Sätze (R) | 21/22-34-36/38 |
| Gefahrensymbole | C,Xi |
| Sicherheitshinweise (S) | 26-36/37/39-45-24/25-23 |
| Gefahrenklasse | 8Acute Tox. 3 DermalAcute Tox. 3 OralEye Dam. 1Skin Corr. 1B |
| Verpackungsgruppe | III |
| Lagerklasse | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
Anwendungen & Verwendung
Verwenden
2-Allylphenol is an protected intermediate in the synthesis of metabolites of Diclofenac (D436450), a nonsteroidal anti-inflammatory compound an decycloxygenase (COX) inhibitor.