Tricyclo[3.3.1.13,7]dec-1-ylisocyanat

Adamantyl isothiocyanate

HCID 107279CAS 4411-26-1

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Grundinformationen

Standard-SMILES: S=C=NC12CC3CC(CC(C3)C1)C2
InChIKey: YPKFLUARLJRPQM-UHFFFAOYSA-N
Summenformel: C11H15NS
Durchschnittliche Molmasse: 193,31 g/mol
Monoisotopische Masse: 193,09252066

Namen und Bezeichner

Bevorzugter Name: Adamantyl isothiocyanate
IUPAC: 1-isothiocyanatoadamantane
Lokaler Name: Tricyclo[3.3.1.13,7]dec-1-ylisocyanat
Englischer Name: 1-ADAMANTYL ISOTHIOCYANATE
Summenformel: C11H15NS
Molmasse: 193.31

Namen und Synonyme

4411-26-1adamantyl isothiocyanateTricyclo(3.3.1.1'3,7)dec-1-yl isocyanateV33B5GRD78NSC-529585DTXSID70196040RefChem:552947DTXCID80118531224-564-41-Adamantyl isothiocyanate1-isothiocyanatoadamantane1-Adamantylisothiocyanate

Weitere Namen anzeigen

CHEMBRDG-BB 4013913LABOTEST-BB LT000078401-Adamantyl isothiocyate1-ISOTHIOCYANATO-ADAMANTANEAdamantane-1-yl isothiocyanate1-Adamantyl isothiocyanate,99%1-Adamantyl isothiocyanate 99%

Isothiocyanic Acid 1-Adamantyl EsterMFCD00074736adamantanisothiocyanatetricyclo[3.3.1.1~3,7~]decane, 1-isothiocyanato-TRICYCLO[3.3.1.1(3,7)]DECANE, 1-ISOTHIOCYANATO-Tricyclo(3.3.1.1(3,7))decane, 1-isothiocyanato-Tricyclo[3.3.1.13,7]decane, 1-isothiocyanato-AKOS BC-0479

Datenbank-Bezeichner

CAS: 4411-26-1
PubChem CID: 107279
DTXSID: DTXSID70196040
ChEMBL: CHEMBL5078334
UNII: V33B5GRD78
EC Number: 224-564-4
Nikkaji: J80.823G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,2
Polarare Oberfläche (TPSA): 44,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 237

Physikochemische Eigenschaften

Schmelzpunkt: 166 · 166-168 °C (lit.)
Dichte: 1.35 · 1.35
Brechungsindex: 1.55 · 1.5500 (estimate)
Aggregatzustand: powder to crystal
Farbe: White to Orange to Green
InChI: InChI=1S/C11H15NS/c13-7-12-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-6H2
InChIKey: YPKFLUARLJRPQM-UHFFFAOYSA-N
SMILES: C12(N=C=S)CC3CC(CC(C3)C1)C2
CAS Datenbank: 4411 · 4411-26-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (95.2%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (97.6%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 42 reports by companies from 5 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 (97.6%)；Acute Tox. 4 (95.2%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (97.6%)；STOT SE 3 (100%)

Sicherheitsdaten

wgk: 3
ridadr: 2811
hs_code: 2930.90.9250
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-37/39
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. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden1-Adamantyl isothiocyanate was used in the synthesis of:tris(2-mercapto-1-adamantylimidazolyl)hydroborato ligand1-adamantyl-3-(2-(7-methoxy-1,2,3,4-tetrahydroacridin-9-ylamino)alkane)thiourea 2,3-dihydroxysuccinates