HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Bromo-2-methylphenol
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Identifikatoren & physikalische Daten
| CAS No. | 2362-12-1 |
|---|---|
| Summenformel | C7H7BrO |
| Durchschnittliche Molmasse | 187,03 g/mol |
| Monoisotopische Masse | 185,96802694 g/mol |
| SMILES | Cc1cc(Br)ccc1O |
| InChIKey | IWJGMJHAIUBWKT-UHFFFAOYSA-N |
| PubChem CID | 16896 |
| ChEMBL | CHEMBL224022 |
| EC No. | 627-649-8 |
| DTXSID | DTXSID80178291 |
Chemische & physikalische Eigenschaften
| XLogP | 2 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 94,9 |
| Schmelzpunkt | 63-67 °C |
| Siedepunkt | 63-67°C |
| Dichte | 1.3839 (rough estimate) |
| Brechungsindex | 1.5772 (estimate) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Aggregatzustand | powder to lump |
| pKa (Säurekonstante) | 9.74±0.18(Predicted) |
| Farbe | White to Light yellow to Light orange |
| Löslichkeit | Slightly soluble in water. |
| InChI | InChI=1S/C7H7BrO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3 |
| InChIKey | IWJGMJHAIUBWKT-UHFFFAOYSA-N |
| SMILES | C1(O)=CC=C(Br)C=C1C |
| CAS Datenbank | 2362-12-1(CAS DataBase Reference) |
| NIST chemische Informationen | 4-Bromo-2-methylphenol(2362-12-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (93.9%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (93.9%) |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| Zollcode | 29089990 |
| RTECS-Nr. | GO6868000 |
| R-Sätze (R) | 36/37/38-22 |
| Gefahrensymbole | Xi,Xn |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36/37/39-24/25 |
| Gefahrenklasse | IRRITANT, IRRITANT-HARMFULAcute Tox. 4 Oral |
| Lagerklasse | 13 - Non Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Bromo-2-methylphenol, is used as a pharmaceutical intermediate.