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tert-Butylchloracetat
T-BUTYL CHLOROACETATE · 153N-6 · NSC 87891 · ClCH2C(O)OC(CH3)3 · tert-ButylChlorate · (10E)-3-O-De(αtert-Butyl chloroace · TERT-BUTYL CHLORACETATE · 3-Formyl Tyrosol αreft-Butyl chloroacetate
Identifikatoren & physikalische Daten
| CAS No. | 107-59-5 |
|---|---|
| Summenformel | C6H11ClO2 |
| Durchschnittliche Molmasse | 150,6 g/mol |
| Monoisotopische Masse | 150,0447573 g/mol |
| SMILES | CC(C)(C)OC(=O)CCl |
| InChIKey | KUYMVWXKHQSIAS-UHFFFAOYSA-N |
| PubChem CID | 66052 |
| EC No. | 203-506-1 |
| DTXSID | DTXSID7059351 |
| Lokaler Name | tert-Butylchloracetat |
Chemische & physikalische Eigenschaften
| XLogP | 1,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 104 |
| Kovats Retention Index | 8911280 |
| Siedepunkt | 48-49 °C/11 mmHg (lit.) |
| Dichte | 1.053 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.423(lit.) |
| Flammpunkt | 116 °F |
| Lagerbedingungen | Flammables area |
| Aggregatzustand | Liquid |
| Wichte | 1.053 |
| Farbe | Clear colorless to yellow |
| Löslichkeit | <0.1 g/L (20 ºC) |
| Merck | 14,1563 |
| BRN | 1753006 |
| InChI | 1S/C6H11ClO2/c1-6(2,3)9-5(8)4-7/h4H2,1-3H3 |
| InChIKey | KUYMVWXKHQSIAS-UHFFFAOYSA-N |
| SMILES | CC(C)(C)OC(=O)CCl |
| LogP (Verteilungskoeffizient) | 2.07 |
| CAS Datenbank | 107-59-5(CAS DataBase Reference) |
| NIST chemische Informationen | Acetic acid, chloro-, 1,1-dimethylethyl ester(107-59-5) |
| EPA chemische Informationen | Acetic acid, chloro-, 1,1-dimethylethyl ester (107-59-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]H302+H312 (13.1%): Harmful if swallowed or in contact with skin [Warning Acute toxicity, oralacute toxicity, dermal]H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]H314 (48.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]H315 (51.2%): Causes skin irritation [Warning Skin corrosion/irritation]H317 (28.6%): May cause an allergic skin reaction [Warning Sensitization, Skin]H319 (51.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H331 (97.6%): Toxic if inhaled [Danger Acute toxicity, inhalation]H400 (34.5%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]H410 (34.5%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P363, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 84 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 23-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/20774 |
| Hazard Classes and Categories | Flam. Liq. 3 (100%)Acute Tox. 4 (100%)Skin Corr. 1B (48.8%)Skin Irrit. 2 (51.2%)Skin Sens. 1 (28.6%)Eye Irrit. 2 (51.2%)Acute Tox. 3 (97.6%)Aquatic Acute 1 (34.5%)Aquatic Chronic 1 (34.5%) |
| F | 19-21 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2920 8/PG 2 |
| Zollcode | 29154000 |
| RTECS-Nr. | AF8985500 |
| R-Sätze (R) | 20/21/22-34-50/53-36/37/38-10 |
| Toxizität | rat,LC50,inhalation,4738mg/m3/4H (4738mg/m3),SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTIONLUNGS, THORAX, OR RESPIRATION: DYSPNEABEHAVIORAL: TREMOR,International Journal of Toxicology. Vol. 19, Pg. 333, 2000. |
| Gefahrensymbole | C,N,Xn,Xi,F |
| Sicherheitshinweise (S) | 26-36/37/39-45-61-60-16-7/9 |
| Gefahrenklasse | 3Acute Tox. 3 InhalationAcute Tox. 4 DermalAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 3Skin Irrit. 2 |
| Verpackungsgruppe | III |
Anwendungen & Verwendung
Verwenden
tert-Butyl chloroacetate is used in the synthesis of imidazol-1-yl-acetic acid hydrochloride, cis-disubstituted aziridine ester via aza-Darzens reaction and 1,10-diaza-18-crown-6 based sensors bearing a coumarin fluorophore.
Herstellung & Synthese
synthetische
tert-Butyl chloroacetate synthesis: The tert-butanol was added to the mixture of chloroacetyl chloride and N,N-dimethylaniline, and the temperature was kept below 30°C. The reactant was poured into water, washed and dried, and then fractionated under reduced pressure. The fractions at 48-49°C (1.46kPa) were collected to obtain tert-butyl chloroacetate with a yield of 63%.