(2S)-2-isocyanatononane

• ChemBase ID: 302679
• Molecular Formular: C10H19NO
• Molecular Mass: 169.26396
• Monoisotopic Mass: 169.14666423
• SMILES: CCCCCCC[C@H](C)N=C=O
• Canonical SMILES: CCCCCCC[C@@H](N=C=O)C
• InChI: InChI=1S/C10H19NO/c1-3-4-5-6-7-8-10(2)11-9-12/h10H,3-8H2,1-2H3/t10-/m0/s1
• InChIKey: BHXMYHDVDLZHAG-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-isocyanatononane
• IUPAC Traditional name: (2S)-2-isocyanatononane
• Synonyms: (S)-(+)-2-Nonyl isocyanate; (S)-(+)-2-壬基异氰酸酯

Database IDs

• CAS Number: 745783-85-1
• EC Number: 000-000-0
• MDL Number: MFCD05664087

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.476129
• LogD (pH = 7.4): 3.476129
• Log P: 3.476129
• Molar Refractivity: 50.0346 cm^3
• Polarizability: 19.639118 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4320

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
• GHS Precautionary statements: P260-P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 95%