HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Brommethyl-4-methoxyphenylketon
2-BROMO-1-(4-METHOXYPHENYL)ETHAN-1-ONE · 2-BROMO-1-(4-METHOXYPHENYL)ETHANONE · PTP Inhibitor II · 4-methoxy phenecyl bromide · PTP inhibitor 1 · AKOS BBS-00000817 · 2-Bromo-4-methoxy · TIMTEC-BB SBB007777
Identifikatoren & physikalische Daten
| CAS No. | 2632-13-5 |
|---|---|
| Summenformel | C9H9BrO2 |
| Durchschnittliche Molmasse | 229,07 g/mol |
| Monoisotopische Masse | 227,97859163 g/mol |
| SMILES | COc1ccc(C(=O)CBr)cc1 |
| InChIKey | XQJAHBHCLXUGEP-UHFFFAOYSA-N |
| PubChem CID | 4965 |
| ChEMBL | CHEMBL103009 |
| EC No. | 220-118-8 |
| DTXSID | DTXSID20180934 |
| Lokaler Name | Brommethyl-4-methoxyphenylketon |
Chemische & physikalische Eigenschaften
| XLogP | 2,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 151 |
| Stoffklassen | Other Classes -> Aromatic Ketones, Halogenated |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Physical Description | Off-white crystalline powder with an irritating odor[Alfa Aesar MSDS] |
| Schmelzpunkt | 69-71 °C(lit.) |
| Siedepunkt | 215.8°C (rough estimate) |
| Dichte | 1.4921 (rough estimate) |
| Brechungsindex | 1.5500 (estimate) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly)It is soluble in DMSO, water (partly miscible), most organic solvents, and methanol. |
| Aggregatzustand | Crystals or Crystalline Powder |
| Farbe | Off-white to light brown |
| BRN | 743112 |
| InChI | InChI=1S/C9H9BrO2/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5H,6H2,1H3 |
| InChIKey | XQJAHBHCLXUGEP-UHFFFAOYSA-N |
| SMILES | C(=O)(C1=CC=C(OC)C=C1)CBr |
| CAS Datenbank | 2632-13-5(CAS DataBase Reference) |
| NIST chemische Informationen | Ethanone, 2-bromo-1-(4-methoxyphenyl)-(2632-13-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH314 (95.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | 2-Bromo-4methoxyacetophenone: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Causes burns and lachrymationInhalation may cause corrosive injuries to upper respiratory tract and lungs[Alfa Aesar MSDS] See 4-Acetylanisole. |
| Hazard Classes and Categories | Skin Corr. 1B (95.9%) |
| Unerwünschte Wirkungen | Dermatotoxin - Skin burns. |
| F | 8-9-19-21 |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 3261 8/PG 2 |
| Zollcode | 29147090 |
| R-Sätze (R) | 34-36/37-36/37/38 |
| Gefahrensymbole | C,Xi |
| hazard_note | Corrosive |
| Sicherheitshinweise (S) | 26-27-28-36/37/39-45-37/39 |
| Gefahrenklasse | 8Eye Dam. 1Skin Corr. 1BSTOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
2-Bromo-4'-methoxyacetophenone is a α-haloacetophenone derivatives tested for inhibition of protein tyrosine phosphatases SHP-1 and PTP1B.
Herstellung & Synthese
synthetische
Obtained by reaction of N-bromosuccinimide (NBS) with 4-methoxyacetophenone in the presence of trimethylsilyl trifluoromethanesulfonate (TMS-OTf) in acetonitrile at r.t. for 24 h (87%).