(2S)-2-isocyanatooctane

• ChemBase ID: 302681
• Molecular Formular: C9H17NO
• Molecular Mass: 155.23738
• Monoisotopic Mass: 155.13101417
• SMILES: CCCCCC[C@H](C)N=C=O
• Canonical SMILES: CCCCCC[C@@H](N=C=O)C
• InChI: InChI=1S/C9H17NO/c1-3-4-5-6-7-9(2)10-8-11/h9H,3-7H2,1-2H3/t9-/m0/s1
• InChIKey: FTWPDIQXUDUDPL-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-isocyanatooctane
• IUPAC Traditional name: (2S)-2-isocyanatooctane
• Synonyms: (S)-(+)-2-Octyl isocyanate; (S)-(+)-2-辛基异氰酸酯

Database IDs

• CAS Number: 745783-87-3
• MDL Number: MFCD05664089

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0315604
• LogD (pH = 7.4): 3.0315604
• Log P: 3.0315604
• Molar Refractivity: 45.4336 cm^3
• Polarizability: 17.796871 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 68°C/5mm
• Density: 0.826
• Refractive Index: 1.4230

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X
• UN Number: UN2206
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/22-36/37/38-42
• Safety Statements: 23-26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08
• GHS Hazard statements: H331-H302-H315-H319-H335-H334-H227
• GHS Precautionary statements: P210-P285-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95%