4-Isothiocyanatophenyl 4-pentylbicyclo(2.2.2)octane-1-carboxylate
Grundinformationen
- CAS
121235-90-3- Standard-SMILES
CCCCCC12CCC(C(=O)Oc3ccc(N=C=S)cc3)(CC1)CC2- InChIKey
BXZVNXOHCXCVAG-UHFFFAOYSA-N- Summenformel
- C21H27NO2S
- Durchschnittliche Molmasse
- 357,5 g/mol
- Monoisotopische Masse
- 357,17625028
Namen und Bezeichner
- Bevorzugter Name
- 4-Isothiocyanatophenyl 4-pentylbicyclo(2.2.2)octane-1-carboxylate
- IUPAC
- (4-isothiocyanatophenyl) 4-pentylbicyclo[2.2.2]octane-1-carboxylate
- Englischer Name
- 4-Isothiocyanatophenyl 4-pentylbicyclo
- Summenformel
- C21H27NO2S
- Molmasse
- 357.51
Namen und Synonyme
4-Isothiocyanatophenyl 4-pentylbicyclo[2.2.2]octane-1-carboxylate4-Isothiocyanatophenyl 4-pentylbicyclo(2.2.2)octane-1-carboxylateRefChem:524365621-980-1121235-90-34-ISOTHIOCYANATOPHENYL 4-PENTYLBICYCLO(4-isothiocyanatophenyl) 4-pentylbicyclo[2.2.2]octane-1-carboxylateST50997691BXZVNXOHCXCVAG-UHFFFAOYSA-N4-ISOTHIOCYANATOPHENYL 4-PENTYLBICYCLO;4-isothiocyanatophenyl 4-pentylbicyclo (2.2.2)oct;4-isothiocyanatophenyl 4-pentylbicyclo[2.2.2]octane-1-carbSCHEMBL12272951DTXSID60401933
Weitere Namen anzeigen
4-isothiocyanatophenyl 4-pentylbicyclo (2.2.2)oct4-isothiocyanatophenyl 4-pentylbicyclo[2.2.2]octane-1-carbBicyclo[2.2.2]octane-1-carboxylic acid, 4-pentyl-, 4-isothiocyanatophenyl ester4-Isothiocyanatophenyl 4-pentylbicyclo[2.2.2]octane-1-carboxylate liquid crystal (nematic), 99%
AKOS0243650144-isothiocyanatophenyl 4-pentylbicyclo[2.2.2]octanecarboxylate4-Pentyl-bicyclo[2.2.2]octane-1-carboxylic acid 4-isothiocyanato-phenyl ester4-Isothiocyanatophenyl 4-pentylbicyclo[2.2.2]octane-1-carboxylate, liquid crystal (nematic), 99%
Datenbank-Bezeichner
- CAS
121235-90-3- PubChem CID
- 4323678
- DTXSID
DTXSID60401933- EC Number
- 621-980-1
- Nikkaji
- J668.500E
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 7,9
- Polarare Oberfläche (TPSA)
- 70,8 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 8
- Schwere Atome
- 25
- Formalladung
- 0
- Komplexität
- 493
Experimentelle und physikochemische Eigenschaften
SpringerMaterials PropertiesChemical structure
Physikochemische Eigenschaften
- Schmelzpunkt
- 73 · 73-113.5 °C(lit.)
- Siedepunkt
- 468.9 · 468.9±28.0 °C(Predicted)
- Dichte
- 1.14 · 1.14±0.1 g/cm3(Predicted)
- Aggregatzustand
- liquid crystal (nematic)
- InChI
- 1S/C21H27NO2S/c1-2-3-4-9-20-10-13-21(14-11-20,15-12-20)19(23)24-18-7-5-17(6-8-18)22-16-25/h5-8H,2-4,9-15H2,1H3/t20-,21-
- InChIKey
- BXZVNXOHCXCVAG-MEMLXQNLSA-N
- SMILES
- CCCCC[C@@]12CC[C@@](CC1)(CC2)C(=O)Oc3ccc(cc3)N=C=S
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
Warning
H315 (100%): 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- wgk
- 3
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-37/39
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
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