({[(1S,2S)-2-isocyanatocyclohexyl]oxy}methyl)benzene

• ChemBase ID: 302662
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: c1ccc(cc1)CO[C@H]1CCCC[C@@H]1N=C=O
• Canonical SMILES: O=C=N[C@H]1CCCC[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C14H17NO2/c16-11-15-13-8-4-5-9-14(13)17-10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-10H2/t13-,14-/m0/s1
• InChIKey: HWVZRVVQFLEXHN-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[(1S,2S)-2-isocyanatocyclohexyl]oxy}methyl)benzene
• IUPAC Traditional name: ({[(1S,2S)-2-isocyanatocyclohexyl]oxy}methyl)benzene
• Synonyms: (1S,2S)-(+)-2-Benzyloxycyclohexyl isocyanate; (1S,2S)-(+)-2-苄氧基环己基异氰酸酯

Database IDs

• CAS Number: 361392-21-4
• MDL Number: MFCD05664068

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.049347
• LogD (pH = 7.4): 3.049347
• Log P: 3.049347
• Molar Refractivity: 65.0777 cm^3
• Polarizability: 25.509945 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.522

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/22-36/37/38-42
• Safety Statements: 22-26-36/37-45
• 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: 97%