ChemicalBook--->CAS DataBase List--->4411-26-1

4411-26-1

4411-26-1 Structure

4411-26-1 Structure
IdentificationMore
[Name]

1-ADAMANTYL ISOTHIOCYANATE
[CAS]

4411-26-1
[Synonyms]

AKOS BC-0479
CHEMBRDG-BB 4013913
LABOTEST-BB LT00007840
Adamantyl isothiocyanate
1-Adamantyl isothiocyate
1-ADAMANTYL ISOTHIOCYANATE
1-ISOTHIOCYANATO-ADAMANTANE
1-Adamantyl isothiocyanate 99%
1-Adamantyl isothiocyanate,99%
Adamantane-1-yl isothiocyanate
Isothiocyanic acid 1-adamantyl estr
ISOTHIOCYANIC ACID 1-ADAMANTYL ESTER
tricyclo(3.3.1.13,7)dec-1-yl isocyanate
ISOTHIOCYANIC ACID 1-ADAMANTYL ESTER 98+%
1-isothiocyanatoadamantane(SALTDATA: FREE)
tricyclo[3.3.1.1~3,7~]decane, 1-isothiocyanato-
[EINECS(EC#)]

224-564-4
[Molecular Formula]

C11H15NS
[MDL Number]

MFCD00074736
[Molecular Weight]

193.31
[MOL File]

4411-26-1.mol
Chemical PropertiesBack Directory
[Appearance]

white crystalline powder
[Melting point ]

166-168 °C (lit.)
[density ]

1.35
[refractive index ]

1.5500 (estimate)
[form ]

powder to crystal
[color ]

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 DataBase Reference]

4411-26-1(CAS DataBase Reference)
Safety DataBack Directory
[Hazard Codes ]

Xn
[Risk Statements ]

R20/21/22:Harmful by inhalation, in contact with skin and if swallowed .
R36/37/38:Irritating to eyes, respiratory system and skin .
[Safety Statements ]

S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S37/39:Wear suitable gloves and eye/face protection .
[RIDADR ]

2811
[WGK Germany ]

3
[HS Code ]

2930.90.9250
[HazardClass ]

6.1(b)
[PackingGroup ]

III
Hazard InformationBack Directory
[Chemical Properties]

white crystalline powder
[Uses]

1-Adamantyl isothiocyanate was used in the synthesis of:
  • tris(2-mercapto-1-adamantylimidazolyl)hydroborato ligand
  • 1-adamantyl-3-(2-(7-methoxy-1,2,3,4-tetrahydroacridin-9-ylamino)alkane)thiourea 2,3-dihydroxysuccinates
[General Description]

1-Adamantyl isothiocyanate undergoes nucleophilic addition reaction with pyrrolidine, piperidine, 3-hydroxypiperidine and 4-hydroxypiperidine to yield N′,N′-disubstituted N-(1-adamantyl)-thiourea derivatives.
[Purification Methods]

Dissolve it in Et2O, wash with H2O, dry (Na2SO4), evaporate and sublime the residue in a vacuum at 140o, then recrystallise it from MeOH. Irritant. [Stetter & Wulff Chem Ber 95 2302 1962.]
Spectrum DetailBack Directory
[Spectrum Detail]

1-ADAMANTYL ISOTHIOCYANATE(4411-26-1)MS
1-ADAMANTYL ISOTHIOCYANATE(4411-26-1)1HNMR
1-ADAMANTYL ISOTHIOCYANATE(4411-26-1)13CNMR
1-ADAMANTYL ISOTHIOCYANATE(4411-26-1)IR1
1-ADAMANTYL ISOTHIOCYANATE(4411-26-1)IR2
1-ADAMANTYL ISOTHIOCYANATE(4411-26-1)Raman
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

1-Adamantyl isothiocyanate, 99%(4411-26-1)
[Sigma Aldrich]

4411-26-1(sigmaaldrich)
[TCI AMERICA]

Isothiocyanic Acid 1-Adamantyl Ester,>98.0%(GC)(4411-26-1)
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