1-isothiocyanatodecane

• ChemBase ID: 51952
• Molecular Formular: C11H21NS
• Molecular Mass: 199.35614
• Monoisotopic Mass: 199.13947068
• SMILES: C(CCCCCCCCC)N=C=S
• Canonical SMILES: CCCCCCCCCCN=C=S
• InChI: InChI=1S/C11H21NS/c1-2-3-4-5-6-7-8-9-10-12-11-13/h2-10H2,1H3
• InChIKey: HFWWGJSMDPUEFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanatodecane
• IUPAC Traditional name: 1-isothiocyanatodecane
• Synonyms: Decyl isothiocyanate; 1-Decyl isothiocyanate; 1-异硫氰酸癸酯

Database IDs

• CAS Number: 24540-94-1
• EC Number: 000-000-0
• MDL Number: MFCD00041120
• Beilstein Number: 6288335
• PubChem SID: 162056715
• PubChem CID: 90535

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.0609612
• LogD (pH = 7.4): 5.0609612
• Log P: 5.0609612
• Molar Refractivity: 62.8087 cm^3
• Polarizability: 24.914661 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 170-171°C/35mm; 171°C/35mm
• Density: 0.89; 0.890
• Refractive Index: 1.4860

Safety Information

• Storage Warning: IRRITANT-HARMFUL; 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: false; 是
• 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: 96%; 99%