isothiocyanatocyclododecane

• ChemBase ID: 302175
• Molecular Formular: C13H23NS
• Molecular Mass: 225.39342
• Monoisotopic Mass: 225.15512074
• SMILES: C1CCCCCC(CCCCC1)N=C=S
• Canonical SMILES: S=C=NC1CCCCCCCCCCC1
• InChI: InChI=1S/C13H23NS/c15-12-14-13-10-8-6-4-2-1-3-5-7-9-11-13/h13H,1-11H2
• InChIKey: VSCLPFIUOOBLQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isothiocyanatocyclododecane
• IUPAC Traditional name: isothiocyanatocyclododecane
• Synonyms: Cyclododecyl isothiocyanate; 异硫氰酸环十二酯

Database IDs

• CAS Number: 59037-64-8
• MDL Number: MFCD00041029
• Beilstein Number: 4733327

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.5363326
• LogD (pH = 7.4): 5.5363326
• Log P: 5.5363326
• Molar Refractivity: 69.9493 cm^3
• Polarizability: 27.86644 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 0.990
• Refractive Index: 1.5360

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN1760
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H301-H311-H332-H314-H318
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: 98%