1-isocyanato-6-methoxynaphthalene

• ChemBase ID: 800628
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: c1cc2c(cc1OC)cccc2N=C=O
• Canonical SMILES: O=C=Nc1cccc2c1ccc(c2)OC
• InChI: InChI=1S/C12H9NO2/c1-15-10-5-6-11-9(7-10)3-2-4-12(11)13-8-14/h2-7H,1H3
• InChIKey: YTPSFGVIUYGAFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-6-methoxynaphthalene
• IUPAC Traditional name: 1-isocyanato-6-methoxynaphthalene
• Synonyms: 1-ISOCYANATO-6-METHOXYNAPHTHALENE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.714607
• LogD (pH = 7.4): 2.714607
• Log P: 2.714607
• Molar Refractivity: 58.0434 cm^3
• Polarizability: 22.669773 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%