1-isothiocyanatododecane

• ChemBase ID: 51953
• Molecular Formular: C13H25NS
• Molecular Mass: 227.4093
• Monoisotopic Mass: 227.17077081
• SMILES: C(CCCCCCCCCCC)N=C=S
• Canonical SMILES: CCCCCCCCCCCCN=C=S
• InChI: InChI=1S/C13H25NS/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15/h2-12H2,1H3
• InChIKey: LPVQVNLMFKGGCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanatododecane
• IUPAC Traditional name: dodecylisothiocyanate
• Synonyms: Lauryl isothiocyanate; 1-Dodecyl isothiocyanate; Dodecyl isothiocyanate; 1-异硫代氰酸十二烷酯

Database IDs

• CAS Number: 1072-32-8
• EC Number: 000-000-0
• MDL Number: MFCD00041121
• Beilstein Number: 1774889
• PubChem SID: 162056716
• PubChem CID: 66118

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.9500985
• LogD (pH = 7.4): 5.9500985
• Log P: 5.9500985
• Molar Refractivity: 72.0107 cm^3
• Polarizability: 28.608452 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 173-174°C/1mm; 174°C/1mm
• Density: 0.89; 0.90

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; 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: 99%; tech. 90%

DETAILS

MP Biomedicals - 05203393

MP Biomedicals Rare Chemical collection