1-(1-isocyanatocyclopropyl)-4-methoxybenzene

• ChemBase ID: 801185
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c1(ccc(cc1)OC)C1(CC1)N=C=O
• Canonical SMILES: COc1ccc(cc1)C1(CC1)N=C=O
• InChI: InChI=1S/C11H11NO2/c1-14-10-4-2-9(3-5-10)11(6-7-11)12-8-13/h2-5H,6-7H2,1H3
• InChIKey: RULIGGUGOLDFOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-isocyanatocyclopropyl)-4-methoxybenzene
• IUPAC Traditional name: 1-(1-isocyanatocyclopropyl)-4-methoxybenzene
• Synonyms: 1-(1-ISOCYANATOCYCLOPROPYL)-4-METHOXYBENZENE

Database IDs

• CAS Number: 1226406-17-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9135156
• LogD (pH = 7.4): 1.9135156
• Log P: 1.9135156
• Molar Refractivity: 51.5148 cm^3
• Polarizability: 19.97326 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%