Dimethylmethoxymethylenmalonat

Dimethyl methoxymethylenemalonate

HCID 90770CAS 22398-14-7

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Grundinformationen

Standard-SMILES: COC=C(C(=O)OC)C(=O)OC
InChIKey: RHFZTBSULNJWEI-UHFFFAOYSA-N
Summenformel: C7H10O5
Durchschnittliche Molmasse: 174,15 g/mol
Monoisotopische Masse: 174,05282342

Namen und Bezeichner

Bevorzugter Name: Dimethyl methoxymethylenemalonate
IUPAC: dimethyl 2-(methoxymethylidene)propanedioate
Lokaler Name: Dimethylmethoxymethylenmalonat
Englischer Name: Dimethyl methoxymethylenemalonate
Summenformel: C7H10O5
Molmasse: 174.15

Namen und Synonyme

Dimethyl methoxymethylenemalonateEINECS 244-957-4NSC 131266DTXSID90176925RefChem:588284DTXCID3099416244-957-422398-14-7Dimethyl 2-(methoxymethylene)malonate1,3-dimethyl 2-(methoxymethylidene)propanedioatedimethyl 2-(methoxymethylidene)propanedioateMFCD00038225

Weitere Namen anzeigen

MMMMDimethyl 2-(methoxymethylene)DimethylmethoxymethylenmalonatDimethylMethoxymethylenemalonate>Dimethyl methoxymethylenemalonate, 98+%thyl 2-(methoxymethylidene)propanedioateimethyl2-(methoxymethylidene)propanedioate

dimethyl (methoxymethylidene)propanedioateSCHEMBL166090dimethyl methoxymethylenepropanedioatedimethyl methoxymethylene-propanedioateEN300-67321Methoxymethylenemalonic Acid Dimethyl EsterAMY14316Propanedioic acid, (methoxymethylene)-, dimethyl ester

Datenbank-Bezeichner

CAS: 22398-14-7
PubChem CID: 90770
DTXSID: DTXSID90176925
EC Number: 244-957-4
Nikkaji: J41.171J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,4
Polarare Oberfläche (TPSA): 61,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 5
Schwere Atome: 12
Formalladung: 0
Komplexität: 188

Physikochemische Eigenschaften

Schmelzpunkt: 40 · 40-44 °C
Siedepunkt: 98 °C · 98 °C (0.5 mmHg)
Dichte: 1.2311 · 1.2311 (rough estimate)
Brechungsindex: 1.439 · 1.4390 (estimate)
Flammpunkt: 158 °C · 158 °C
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: Crystalline Solid
Farbe: White
InChI: InChI=1S/C7H10O5/c1-10-4-5(6(8)11-2)7(9)12-3/h4H,1-3H3
InChIKey: RHFZTBSULNJWEI-UHFFFAOYSA-N
SMILES: C(OC)(=O)/C(=C\OC)/C(OC)=O
CAS Datenbank: 22398 · 22398-14-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (66.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H334 (66.7%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 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

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)

Sicherheitsdaten

hs_code: 29171990
risk_code: 43-36/38-22
hazard_code: Xn
safety_code: 37/39-26-24

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenDimethyl 2-(Methoxymethylene)malonate is a useful synthetic intermediate. It is used in preparation of (phenoxyethoxy)quinolones with antimalarial activities. It is also a reagent used in the synthesis of bicyclic pyridones prepn. as oral selective CB2 agonists with anti-pruritic activity.