1-isothiocyanatononane

• ChemBase ID: 52004
• Molecular Formular: C10H19NS
• Molecular Mass: 185.32956
• Monoisotopic Mass: 185.12382061
• SMILES: C(CCCCCCCC)N=C=S
• Canonical SMILES: CCCCCCCCCN=C=S
• InChI: InChI=1S/C10H19NS/c1-2-3-4-5-6-7-8-9-11-10-12/h2-9H2,1H3
• InChIKey: GSAYWRFRZHSPQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanatononane
• IUPAC Traditional name: 1-isothiocyanatononane
• Synonyms: Nonyl isothiocyanate; 1-Nonyl isothiocyanate; 1-异氰硫酸壬酯

Database IDs

• CAS Number: 4430-43-7
• EC Number: 000-000-0
• MDL Number: MFCD00041141
• Beilstein Number: 1761894
• PubChem SID: 162056767
• PubChem CID: 123217

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6163926
• LogD (pH = 7.4): 4.6163926
• Log P: 4.6163926
• Molar Refractivity: 58.2077 cm^3
• Polarizability: 23.0678 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 119-120°C/30mm; 120°C/30mm
• Density: 0.89; 0.890
• Refractive Index: 1.4910

Safety Information

• Storage Warning: IRRITANT-HARMFUL; 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: 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%