tert-Butyl chloroacetate (HCID 66052)

Namen und Bezeichner

Bevorzugter Name: tert-Butyl chloroacetate
IUPAC: tert-butyl 2-chloroacetate
Lokaler Name: tert-Butylchloracetat
Englischer Name: tert-Butyl chloroacetate
Summenformel: C6H11ClO2
Molmasse: 150.6

Namen und Synonyme

tert-Butyl chloroacetate107-59-5Chloroacetic acid tert-butyl estert-Butyl chloroacetateAcetic acid, chloro-, 1,1-dimethylethyl esterAcetic acid, chloro-, tert-butyl esterEINECS 203-506-1NSC 87891AI3-39154NSC-8789105TMW982982-Chloroacetic acid 1,1-dimethylethyl ester

Weitere Namen anzeigen

153N-6ClCH2C(O)OC(CH3)3tert-ButylChlorate(10E)-3-O-De(αtert-Butyl chloroaceTERT-BUTYL CHLORACETATE3-Formyl Tyrosol αreft-Butyl chloroacetate

TERT-BUTYL CHLOROACETATE [MI]Acetic acid, 2-chloro-, 1,1-dimethylethyl esterRefChem:894636Acetic acid, chloro-, tert-butyl ester (8CI)203-506-1tert-butyl 2-chloroacetateMFCD000009301,1-Dimethylethyl chloroacetate

Datenbank-Bezeichner

CAS: 107-59-5
PubChem CID: 66052
DTXSID: DTXSID7059351
UNII: 05TMW98298
EC Number: 203-506-1
Nikkaji: J5.060A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 9
Formalladung: 0
Komplexität: 104

Experimentelle und physikochemische Eigenschaften

Kovats Retention Index · 2 Einträge

891

1280

Physikochemische Eigenschaften

Siedepunkt: 48 · 48-49 °C/11 mmHg (lit.)
Dichte: 1.053 g/mL · 1.053 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.423(lit.)
Flammpunkt: 116 °F · 116 °F
storage temp.: Flammables area
Aggregatzustand: Liquid
Wichte: 1.053 · 1.053
Farbe: Clear colorless to yellow
Wasserlöslichkeit: 0.1 g/L · <0.1 g/L (20 ºC)
Merck: 14 · 14,1563
BRN: 1753006 · 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: 2.07 · 2.07
CAS Datenbank: 107 · 107-59-5(CAS DataBase Reference)
NIST chemische Informationen: 1 · Acetic acid, chloro-, 1,1-dimethylethyl ester(107-59-5)
EPA chemische Informationen: 1 · Acetic acid, chloro-, 1,1-dimethylethyl ester (107-59-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H302+H312 (13.1%): Harmful if swallowed or in contact with skin [Warning Acute toxicity, oral; acute 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.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 23-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/20774

Hazard Classes and CategoriesFlam. Liq. 3 (100%)；Acute Tox. 4 (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%)

Regulatorische Informationen

Regulatory InformationStatus: Active Update: 23-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/20774

Sicherheitsdaten

F: 19-21
wgk: 3
tsca: TSCA listed
ridadr: UN 2920 8/PG 2
hs_code: 29154000
RTECS-Nr.: AF8985500
risk_code: 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.
hazard_code: C,N,Xn,Xi,F
safety_code: 26-36/37/39-45-61-60-16-7/9
hazard_class: 3
packing_group: III
Hazard Classifications: Acute Tox. 3 InhalationAcute Tox. 4 DermalAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 3Skin Irrit. 2

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationAcetic acid, 2-chloro-, 1,1-dimethylethyl ester: ACTIVE

Anwendungen

Verwendentert-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.

Darstellung · 1 Eintrag

synthetischetert-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%.