1-isothiocyanatotetradecane

• ChemBase ID: 52546
• Molecular Formular: C15H29NS
• Molecular Mass: 255.46246
• Monoisotopic Mass: 255.20207093
• SMILES: C(CCCCCCCCCCCCC)N=C=S
• Canonical SMILES: CCCCCCCCCCCCCCN=C=S
• InChI: InChI=1S/C15H29NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15-17/h2-14H2,1H3
• InChIKey: PMVOXLZEOLARED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanatotetradecane
• IUPAC Traditional name: 1-isothiocyanatotetradecane
• Synonyms: Tetradecyl isothiocyanate; Myristyl isothiocyanate; 1-Tetradecyl isothiocyanate; 1-异硫代氰酸十四酯

Database IDs

• CAS Number: 3224-48-4
• EC Number: 000-000-0
• MDL Number: MFCD00041122
• Beilstein Number: 1781073
• PubChem SID: 162057309
• PubChem CID: 137861

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.839236
• LogD (pH = 7.4): 6.839236
• Log P: 6.839236
• Molar Refractivity: 81.2127 cm^3
• Polarizability: 32.302307 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 164-165°C/3mm; 165°C/3mm
• Density: 0.89; 0.890
• Refractive Index: 1.4824

Safety Information

• Storage Warning: IRRITANT; 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; 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: 95%