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tert-Butylbromacetat
TERT-BUTYL 2-BROMOACETATE · T-BUTYL BROMOACETATE · tertiary butyl bromoacetate · BROMOACETIC ACID TERT-BUTYL ESTER · 1-Butylbromoacetate · T-BUTYL 2-BROMOACETATE · tert-Butyl Bromoacet · ert-Butyl bromoacetate
Identifikatoren & physikalische Daten
| CAS No. | 5292-43-3 |
|---|---|
| Summenformel | C6H11BrO2 |
| Durchschnittliche Molmasse | 195,05 g/mol |
| Monoisotopische Masse | 193,99424169 g/mol |
| SMILES | CC(C)(C)OC(=O)CBr |
| InChIKey | BNWCETAHAJSBFG-UHFFFAOYSA-N |
| PubChem CID | 79177 |
| EC No. | 226-133-6 |
| DTXSID | DTXSID2063763 |
| Lokaler Name | tert-Butylbromacetat |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 104 |
| Stoffklassen | Other Classes -> Halogenated Esters |
| SpringerMaterials Properties | Chemical shift |
| Physical Description | Colorless liquid with a pungent odor[Alfa Aesar MSDS] |
| Schmelzpunkt | 44-47 °C |
| Siedepunkt | 50 °C10 mm Hg(lit.) |
| Dichte | 1.338 |
| Dampfdruck | 1.62hPa at 25℃ |
| Brechungsindex | n20/D 1.445(lit.) |
| Flammpunkt | 121 °F |
| Lagerbedingungen | 0-6°C |
| Löslichkeit | Chloroform, Ethyl Acetate (Slightly)Miscible with ethanol, chloroform and ethyl acetate. Immiscible with water. |
| Aggregatzustand | Liquid |
| Wichte | 1.333 (20/4℃) |
| Farbe | Clear colorless to yellow |
| BRN | 1753010 |
| InChI | 1S/C6H11BrO2/c1-6(2,3)9-5(8)4-7/h4H2,1-3H3 |
| InChIKey | BNWCETAHAJSBFG-UHFFFAOYSA-N |
| SMILES | CC(C)(C)OC(=O)CBr |
| CAS Datenbank | 5292-43-3(CAS DataBase Reference) |
| NIST chemische Informationen | Acetic acid, bromo-, 1,1-dimethylethyl ester(5292-43-3) |
| EPA chemische Informationen | Acetic acid, bromo-, 1,1-dimethylethyl ester (5292-43-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 92 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 22-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/18866t-Butyl bromoacetate: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Causes burnsHarmful by ingestion[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Flam. Liq. 3 (100%) |
| Unerwünschte Wirkungen | Dermatotoxin - Skin burns. |
| F | 19 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 1993 3/PG 3 |
| Zollcode | 29159080 |
| R-Sätze (R) | 10-36/37/38 |
| Gefahrensymbole | Xi,F |
| hazard_note | Irritant/Flammable/Lachrymatory |
| Sicherheitshinweise (S) | 26-24/25-16 |
| Gefahrenklasse | 3Acute Tox. 4 OralEye Dam. 1Flam. Liq. 3Skin Corr. 1B |
| Verpackungsgruppe |
Anwendungen & Verwendung
Verwenden
tert-Butyl Bromoacetate is a halogenated t-butyl acetate commonly used as an alkylating agent. tert-Butyl Bromoacetate is used in the synthesis of collagenase inhibitors.
Herstellung & Synthese
synthetische
Tert-butyl bromoacetate ester was synthesized using bromoacetic acid and isobutylene as raw materials,Amberlyst 15,a strong acidic cation exchange resin,as catalyst,and tert-butanol as modifier.