1-isothiocyanatooctane

• ChemBase ID: 86978
• Molecular Formular: C9H17NS
• Molecular Mass: 171.30298
• Monoisotopic Mass: 171.10817055
• SMILES: S=C=NCCCCCCCC
• Canonical SMILES: CCCCCCCCN=C=S
• InChI: InChI=1S/C9H17NS/c1-2-3-4-5-6-7-8-10-9-11/h2-8H2,1H3
• InChIKey: YEZHGQZHWKJPCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanatooctane
• IUPAC Traditional name: 1-isothiocyanatooctane
• Synonyms: octyl isothiocyanate; 1-Octyl isothiocyanate; 1-辛基异硫氰酸酯

Database IDs

• CAS Number: 4430-45-9
• EC Number: 224-625-5
• MDL Number: MFCD00041139
• Beilstein Number: 1760783
• PubChem SID: 162074094
• PubChem CID: 78161

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1718235
• LogD (pH = 7.4): 4.1718235
• Log P: 4.1718235
• Molar Refractivity: 53.6067 cm^3
• Polarizability: 21.22097 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124-126°C/7mm
• Flash Point: 69°C(156°F)
• Density: 0.880
• Refractive Index: 1.4900

Safety Information

• Storage Warning: Moisture Sensitive
• 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: 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H331-H302-H312-H314-H318-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 95%; 97%