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

• ChemBase ID: 302695
• 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-/m1/s1
• InChIKey: HWVZRVVQFLEXHN-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 745784-13-8
• MDL Number: MFCD05664133

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

• Melting Point: 35-37°C

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: 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%