[(1S)-1-isocyanatoethyl]cyclohexane

• ChemBase ID: 302668
• Molecular Formular: C9H15NO
• Molecular Mass: 153.2215
• Monoisotopic Mass: 153.11536411
• SMILES: C[C@@H](C1CCCCC1)N=C=O
• Canonical SMILES: C[C@@H](C1CCCCC1)N=C=O
• InChI: InChI=1S/C9H15NO/c1-8(10-7-11)9-5-3-2-4-6-9/h8-9H,2-6H2,1H3/t8-/m0/s1
• InChIKey: IGSKYRAPJLTXSO-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S)-1-isocyanatoethyl]cyclohexane
• IUPAC Traditional name: [(1S)-1-isocyanatoethyl]cyclohexane
• Synonyms: (S)-(+)-1-Cyclohexylethyl isocyanate; (S)-(+)-1-环己乙基异氰酸酯

Database IDs

• CAS Number: 93470-27-0
• EC Number: 000-000-0
• MDL Number: MFCD05664074
• Beilstein Number: 9255849

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4882388
• LogD (pH = 7.4): 2.4882388
• Log P: 2.4882388
• Molar Refractivity: 43.502 cm^3
• Polarizability: 17.069452 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 210-215°C
• Refractive Index: 1.4650

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: P285-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 94%