(3R,5S,7s)-1-isothiocyanatoadamantane

• ChemBase ID: 148458
• Molecular Formular: C11H15NS
• Molecular Mass: 193.3085
• Monoisotopic Mass: 193.09252049
• SMILES: C1[C@@H]2C[C@]3(C[C@@H](C2)C[C@@H]1C3)N=C=S
• Canonical SMILES: S=C=N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
• InChI: InChI=1S/C11H15NS/c13-7-12-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-6H2/t8-,9+,10-,11-
• InChIKey: YPKFLUARLJRPQM-BIBSGERRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S,7s)-1-isothiocyanatoadamantane
• IUPAC Traditional name: (3R,5S,7s)-1-isothiocyanatoadamantane
• Synonyms: 1-Adamantyl isothiocyanate; 异硫氰酸1-金刚烷酯

Database IDs

• CAS Number: 4411-26-1
• EC Number: 224-564-4
• MDL Number: MFCD00074736
• PubChem SID: 162242633; 24848581
• PubChem CID: 107279

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1610565
• LogD (pH = 7.4): 3.1610565
• Log P: 3.1610565
• Molar Refractivity: 56.9459 cm^3
• Polarizability: 22.695358 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-168 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C11H15NS

DETAILS

Sigma Aldrich - 143367

Packaging
5 g in glass bottle