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

• ChemBase ID: 302663
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: c1ccc(cc1)CO[C@H]1CCC[C@@H]1N=C=O
• Canonical SMILES: O=C=N[C@H]1CCC[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C13H15NO2/c15-10-14-12-7-4-8-13(12)16-9-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-9H2/t12-,13-/m0/s1
• InChIKey: OBCLNTYESQZKFV-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[(1S,2S)-2-isocyanatocyclopentyl]oxy}methyl)benzene
• IUPAC Traditional name: ({[(1S,2S)-2-isocyanatocyclopentyl]oxy}methyl)benzene
• Synonyms: (1R,2R)-(-)-2-Benzyloxycyclopentyl isocyanate; (1R,2R)-(-)-2-苄氧基环戊基异氰酸酯

Database IDs

• CAS Number: 737001-14-8
• MDL Number: MFCD05664069

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6047783
• LogD (pH = 7.4): 2.6047783
• Log P: 2.6047783
• Molar Refractivity: 60.4767 cm^3
• Polarizability: 23.669106 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5226

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: 96%