1-(benzyloxy)-3-isocyanatobenzene

• ChemBase ID: 800634
• Molecular Formular: C14H11NO2
• Molecular Mass: 225.24264
• Monoisotopic Mass: 225.0789786
• SMILES: c1(cc(ccc1)N=C=O)OCc1ccccc1
• Canonical SMILES: O=C=Nc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C14H11NO2/c16-11-15-13-7-4-8-14(9-13)17-10-12-5-2-1-3-6-12/h1-9H,10H2
• InChIKey: OWNBPHMYOZMTLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-3-isocyanatobenzene
• IUPAC Traditional name: 1-(benzyloxy)-3-isocyanatobenzene
• Synonyms: 1-(BENZYLOXY)-3-ISOCYANATOBENZENE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4496033
• LogD (pH = 7.4): 3.4496033
• Log P: 3.4496033
• Molar Refractivity: 66.2058 cm^3
• Polarizability: 24.740885 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%