1-Isocyanatoadamantane

HCID 2059995CAS 4411-25-0

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Grundinformationen

Standard-SMILES: O=C=NC12CC3CC(CC(C3)C1)C2
InChIKey: VBHCPGFCIQDXGZ-UHFFFAOYSA-N
Summenformel: C11H15NO
Durchschnittliche Molmasse: 177,24 g/mol
Monoisotopische Masse: 177,1153641

Namen und Bezeichner

Bevorzugter Name: 1-Isocyanatoadamantane
IUPAC: 1-isocyanatoadamantane
Englischer Name: 1-ADAMANTYL ISOCYANATE
Summenformel: C11H15NO
Molmasse: 177.24

Namen und Synonyme

4411-25-01-isocyanatoadamantaneDTXSID90366127RefChem:433334DTXCID20317167628-215-01-Adamantyl isocyanate1-adamantylisocyanateMFCD001344051-isocyanato-adamantaneTricyclo[3.3.1.13,7]decane, 1-isocyanato-CTK4I7982

Weitere Namen anzeigen

RARECHEM AQ TC 10231-Admantyl Isocyanate2-isocyanatoadamantane1-adamantane isocyanate1-ADAMANTYL ISOCYANATE 98%

adamantanisocyanate1-Isocyanatotricyclo[3.3.1.13,7]decane; 1-Adamantane Isocyanate; 1-Adamantanyl Isocyanate; 1-Isocyanatoadamantane; Adamantyl IsocyanateAdamantyl isocyanate1-Isocyantoadamantane1-Adamantyl-isocyanateTricyclo[3.3.1.13,7]decane,1-isocyanato-Adamantane, 1-isocyanato-Oprea1_117454

Datenbank-Bezeichner

CAS: 4411-25-0
PubChem CID: 2059995
DTXSID: DTXSID90366127
EC Number: 628-215-0
Nikkaji: J344.365E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,6
Polarare Oberfläche (TPSA): 29,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 237

Physikochemische Eigenschaften

Schmelzpunkt: 144 · 144-146 °C (lit.)
Siedepunkt: 309.18 °C · 309.18°C (rough estimate)
Dichte: 1.029 · 1.0290 (rough estimate)
Brechungsindex: 1.5302 · 1.5302 (estimate)
Löslichkeit: soluble in Acetone
Aggregatzustand: Powder
Farbe: White
InChI: InChI=1S/C11H15NO/c13-7-12-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-6H2
InChIKey: VBHCPGFCIQDXGZ-UHFFFAOYSA-N
SMILES: C12(N=C=O)CC3CC(CC(C3)C1)C2
CAS Datenbank: 4411 · 4411-25-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (97.7%)

Sicherheitsdaten

wgk: 3
ridadr: 2206
hs_code: 29291090
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-27-36/37/39
hazard_class: 6.1(b)
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden1-Adamantyl isocyanate may be used in the preparation of:adamantyl-functionalized nanoparticles, via thiol-isocyanate reaction of thiol-modified nanoparticles1 4-[3-(aryl or -cycloalkyl)ureido]butyryl compound4-(3-adamantan-1-yl-ureido)butyric acid, via reaction with 4-aminobutanoic acid in DMF 4-(3-adamantan-1-yl-ureido)butyryloxy compound12-(3-adamantan-1-yl-ureido) dodecanoic acid (AUDA) adamantyl-phenylsulfonamide ureas 1-adamantan-1-yl-3-(hydroxyalkyl)ureas, via reaction with with hydroxyalkylamines