2-Ethylbutyl carbonochloridate

HCID 54412042

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Grundinformationen

CAS: 58906-64-2
Standard-SMILES: CCC(CC)COC(=O)Cl
InChIKey: VUUZCSIOWVZJQB-UHFFFAOYSA-N
Summenformel: C7H13ClO2
Durchschnittliche Molmasse: 164,63 g/mol
Monoisotopische Masse: 164,06040734

Namen und Bezeichner

Bevorzugter Name: 2-Ethylbutyl carbonochloridate
IUPAC: 2-ethylbutyl carbonochloridate
Englischer Name: Chlorocarbonic acid-(1-ethyl-butyl ester)
Summenformel: C7H13ClO2
Molmasse: 164.63

Namen und Synonyme

58906-64-22-Ethylbutyl carbonochloridateDTXSID10711155RefChem:260664DTXCID30661901807-901-52-ethylbutyl chloroformateChlorocarbonic acid-(1-ethyl-butyl ester)Carbonochloridic acid, 2-ethylbutyl ester2-ethyl-1-butyl chloroformateMFCD299907069A2UY643ND

Weitere Namen anzeigen

CAS_58906-64-2Dabigatran Impurity 68Dabigatran etexilate-202-Ethylbutyl CarbonchloridateDabigatran etexilate impurity174Dabigatran Etexilate iMpurity 232-ethyl-1-butylchloromacetic acidester

SCHEMBL7757259Carbonochloridic acid 2-ethylbutyl esterDabigatran impurity 94GEO-04481AKOS028110217Chlorocarbonicacid-(1-ethyl-butylester)s11052AS-76086

Datenbank-Bezeichner

CAS: 58906-64-2
PubChem CID: 54412042
DTXSID: DTXSID10711155
UNII: 9A2UY643ND
EC Number: 807-901-5

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,6
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 5
Schwere Atome: 10
Formalladung: 0
Komplexität: 99,8

Physikochemische Eigenschaften

Siedepunkt: 67 °C · 67 °C(Press: 13 Torr)
Dichte: 1.033 · 1.033±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: Acetonitrile (Slightly), Chloroform (Slightly), Ethyl Acetate (Slightly)
Aggregatzustand: Oil
Farbe: Colourless
Stabilität: Moisture Sensitive
InChI: InChI=1S/C7H13ClO2/c1-3-6(4-2)5-10-7(8)9/h6H,3-5H2,1-2H3
InChIKey: VUUZCSIOWVZJQB-UHFFFAOYSA-N
SMILES: C(Cl)(OCC(CC)CC)=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Danger

H301+H311+H331 (50%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P260, P261, P262, P264, P264+P265, P270, P271, P272, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P361+P364, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.