2-(cyclopentyloxy)-4-isocyanato-1-methoxybenzene

• ChemBase ID: 73957
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: O(C1CCCC1)c1c(ccc(c1)N=C=O)OC
• Canonical SMILES: O=C=Nc1ccc(c(c1)OC1CCCC1)OC
• InChI: InChI=1S/C13H15NO3/c1-16-12-7-6-10(14-9-15)8-13(12)17-11-4-2-3-5-11/h6-8,11H,2-5H2,1H3
• InChIKey: VDXGNTYFJGXXAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopentyloxy)-4-isocyanato-1-methoxybenzene
• IUPAC Traditional name: 2-(cyclopentyloxy)-4-isocyanato-1-methoxybenzene
• Synonyms: 2-(Cyclopentyloxy)-4-isocyanato-1-methoxybenzene; 3-(Cyclopentoxy)-4-methoxyphenyl isocyanate

Database IDs

• CAS Number: 185300-51-0
• MDL Number: MFCD00830921
• PubChem SID: 162038876
• PubChem CID: 2735890

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9221609
• LogD (pH = 7.4): 2.9221609
• Log P: 2.9221609
• Molar Refractivity: 64.4696 cm^3
• Polarizability: 24.322716 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120°C/0.6mm

Safety Information

• Storage Warning: Toxic/Harmful/Keep Cold/Strore under Argon