4-Chlormethyl-5-methyl-1,3-dioxol-2-on

4-(Chloromethyl)-5-methyl-1,3-dioxol-2-one

HCID 9855518

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Grundinformationen

CAS: 80841-78-7
Standard-SMILES: Cc1oc(=O)oc1CCl
InChIKey: QCLFSYYUWPUWQR-UHFFFAOYSA-N
Summenformel: C5H5ClO3
Durchschnittliche Molmasse: 148,54 g/mol
Monoisotopische Masse: 147,9927217

Namen und Bezeichner

Bevorzugter Name: 4-(Chloromethyl)-5-methyl-1,3-dioxol-2-one
IUPAC: 4-(chloromethyl)-5-methyl-1,3-dioxol-2-one
Lokaler Name: 4-Chlormethyl-5-methyl-1,3-dioxol-2-on
Englischer Name: 4-Cloromethyl-5-methyl-1,3-dioxol-2-one
Summenformel: C5H5ClO3
Molmasse: 148.54

Namen und Synonyme

4-(chloromethyl)-5-methyl-1,3-dioxol-2-one4-Chloromethyl-5-methyl-1,3-dioxol-2-oneEC 617-178-6RefChem:515638617-178-680841-78-74-Cloromethyl-5-methyl-1,3-dioxol-2-oneMFCD07787494C5H5ClO31,3-Dioxol-2-one, 4-(chloromethyl)-5-methyl-4-(chloromethyl)-5-methyl-2H-1,3-dioxol-2-one4-chloromethyl-5-methyl-1,3-dioxolen-2-one

Weitere Namen anzeigen

DMDO-CLOlmesartan impurity4-ChloroMethyl-5-Methyl-14-chloromethyl-5-methyl-1,3-dioxolane-2-oneAZATMint-CDMDO-ChlorideOlmesartan Impurity 3Olmesartan Impurity 57Olmesartan Medoxomil IMP

4-Choromethyl-5-methyl-2-oxo-1,3-dioxoleMedoxomil chloride1,3-Dioxol-2-one, 4-(chloromethyl)-5-methyl-; 4-(Chloromethyl)-5-methyl-1,3-dioxol-2-one; (5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl chloride; 4-Chloromethyl-5-methyl-2-oxo-1,3-dioxole; 4-(Chloromethyl)-5-methyl-1,3-dioxol-2-oneOlmesartan Impurity 514-chloromethyl-5-methyl-2-oxo-1,3-dioxole3AWR4DU93NSCHEMBL94170DTXSID50431805

Datenbank-Bezeichner

CAS: 80841-78-7
PubChem CID: 9855518
DTXSID: DTXSID50431805
UNII: 3AWR4DU93N
EC Number: 617-178-6
Nikkaji: J243.017G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 35,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 173

Physikochemische Eigenschaften

Siedepunkt: 90 ℃/2mm · >90℃/2mm
Dichte: 1.362 · 1.362±0.06 g/cm3(Predicted)
Brechungsindex: 1.476 · 1.4760-1.4820
Flammpunkt: 129 °C · 129 °C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: liquid
Farbe: Colorless to Light yellow to Light orange
Wichte: 1.36 · 1.36
BRN: 4798926 · 4798926
InChI: InChI=1S/C5H5ClO3/c1-3-4(2-6)9-5(7)8-3/h2H2,1H3
InChIKey: QCLFSYYUWPUWQR-UHFFFAOYSA-N
SMILES: CC1=C(OC(=O)O1)CCl
CAS Datenbank: 80841 · 80841-78-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 1.9% (1 of 53) of reports.

Warning

H302 (84.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 53 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 06-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/12031

Hazard Classes and CategoriesAcute Tox. 4 (84.9%)

Sicherheitsdaten

wgk: 3
hs_code: 29329990
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 26
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung4-Chloromethyl-5-methyl-1,3-dioxol-2-one is a useful branch side chain for synthetic penicillin esters such as Lenampicillin, Mecillinam, etc. It can improve the stability and absorption of drugs, increase biological activity, and reduce side effects. It is also used to prepare amine drugs, such as Norfloxacin prodrug. In the prior art, the primary method for synthesizing 4-(Hydroxymethyl)-5-methyl-1,3-dioxol-2-one is a chlorination reaction of chlorine gas or N-chlorosuccinimide.

Verwenden4-Chloromethyl-5-methyl-1,3-dioxol-2-one is an important reagent in the preparation of angiotensin II receptor antagonist such as Olmesratan Medoxomil (O550000). It is also used in the preparation of prodrugs of ampicillin.