isothiocyanatocyclooctane

• ChemBase ID: 52359
• Molecular Formular: C9H15NS
• Molecular Mass: 169.2871
• Monoisotopic Mass: 169.09252049
• SMILES: C1(CCCCCCC1)N=C=S
• Canonical SMILES: S=C=NC1CCCCCCC1
• InChI: InChI=1S/C9H15NS/c11-8-10-9-6-4-2-1-3-5-7-9/h9H,1-7H2
• InChIKey: MHPKAOOPCYGVPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isothiocyanatocyclooctane
• IUPAC Traditional name: isothiocyanatocyclooctane
• Synonyms: Cyclooctyl isothiocyanate; Cyclooctyl isothiocyanate; 异硫氰酸环辛酯

Database IDs

• CAS Number: 33522-04-2
• EC Number: 000-000-0
• MDL Number: MFCD00040882
• Beilstein Number: 2638956
• PubChem SID: 162057122
• PubChem CID: 2758001

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7580578
• LogD (pH = 7.4): 3.7580578
• Log P: 3.7580578
• Molar Refractivity: 51.5453 cm^3
• Polarizability: 20.480062 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 160°C/22mm; 160°C/22mm
• Density: 1.01; 1.010
• Refractive Index: 1.5440

Safety Information

• Storage Warning: Moisture Sensitive; TOXIC, CORROSIVE
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2922
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%; 98%