2-isocyanatonaphthalene

• ChemBase ID: 35929
• Molecular Formular: C11H7NO
• Molecular Mass: 169.17938
• Monoisotopic Mass: 169.05276385
• SMILES: C(=Nc1cc2c(cc1)cccc2)=O
• Canonical SMILES: O=C=Nc1ccc2c(c1)cccc2
• InChI: InChI=1S/C11H7NO/c13-8-12-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H
• InChIKey: XIXJQNFTNSQTBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isocyanatonaphthalene
• IUPAC Traditional name: 2-isocyanatonaphthalene
• Synonyms: 2-Isocyanatonaphthalene

Database IDs

• CAS Number: 2243-54-1
• MDL Number: MFCD00014319
• PubChem SID: 160999236
• PubChem CID: 16718

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8722782
• LogD (pH = 7.4): 2.8722782
• Log P: 2.8722782
• Molar Refractivity: 51.5802 cm^3
• Polarizability: 20.18539 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false