Cubane-1,4-dicarboylic acid dimethyl ester
Grundinformationen
- CAS
29412-62-2- Standard-SMILES
COC(=O)C12C3C4C1C1C2C3C41C(=O)OC- InChIKey
OXBMFCGRQJNAOY-UHFFFAOYSA-N- Summenformel
- C12H12O4
- Durchschnittliche Molmasse
- 220,22 g/mol
- Monoisotopische Masse
- 220,07355886
Namen und Bezeichner
- Bevorzugter Name
- Cubane-1,4-dicarboylic acid dimethyl ester
- IUPAC
- dimethyl cubane-1,4-dicarboxylate
- Englischer Name
- DIMETHYL 1,4-CUBANEDICARBOXYLATE
- Summenformel
- C12H12O4
- Molmasse
- 220.22
Namen und Synonyme
29412-62-2Cubane-1,4-dicarboylic acid dimethyl esterDTXSID50183630RefChem:1082319DTXCID90106121Dimethyl 1,4-cubanedicarboxylatedimethyl cubane-1,4-dicarboxylate1,4-Bis(methoxycarbonyl)cubane1,8-DIMETHYL CUBANE-1,8-DICARBOXYLATEMFCD29060101Pentacyclo[4.2.0.02,5.03,8.04,7]octane-1,4-dicarboxylic acid, 1,4-dimethyl esterCubane-1,4-dicarboxylic acid dimethyl ester
Weitere Namen anzeigen
JACS-29412-62-21,4-cubanedicarboxylic acid dimethyl*esterdimethyl (1s,2R,5s,6S)-cubane-1,4-dicarboxylateDimethyl(1R,2R,3S,4S,5S,6R,8S)-cubane-1,4-dicarboxylateDimethyl (1R,2R,3S,4S,5S,6R,8S)-cubane-1,4-dicarboxylate 95%
dimethyl (1r,2R,3r,8S)-cubane-1,4-dicarboxylateNSC124104CS-W001051NSC-124104D-4690Dimethyl (1R,2R,3S,4S,5S,6R,8S)-cubane-1,4-dicarboxylatedimethyl pentacyclo [4.2.0.02,5.03,8.04,7]octane-1,4-dicarboxylatedimethylcubane-1,4-dicarboxylate
Datenbank-Bezeichner
- CAS
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0
- Polarare Oberfläche (TPSA)
- 52,6 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 16
- Formalladung
- 0
- Komplexität
- 382
Experimentelle und physikochemische Eigenschaften
SpringerMaterials PropertiesFusion temperature
Physikochemische Eigenschaften
- Schmelzpunkt
- 163 · 163-165 °C(lit.)
- Siedepunkt
- 281.16 °C · 281.16°C (rough estimate)
- Dichte
- 1.0863 · 1.0863 (rough estimate)
- Brechungsindex
- 1.427 · 1.4270 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- Aggregatzustand
- powder to crystal
- Farbe
- White to Almost white
- InChI
- InChI=1S/C12H12O4/c1-15-9(13)11-3-6-4(11)8-5(11)7(3)12(6,8)10(14)16-2/h3-8H,1-2H3
- InChIKey
- OXBMFCGRQJNAOY-UHFFFAOYSA-N
- SMILES
- C12(C(OC)=O)C3C4C5(C(OC)=O)C3C1C5C42
- CAS Datenbank
- 29412 · 29412-62-2
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.
Warning
H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)
Sicherheitsdaten
- hs_code
- 29172090
- safety_code
- 22-24/25
Chemie und Industrie
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