1-isocyanonaphthalene

• ChemBase ID: 109516
• Molecular Formular: C11H7N
• Molecular Mass: 153.17998
• Monoisotopic Mass: 153.05784923
• SMILES: [C-]#[N+]c1cccc2c1cccc2
• Canonical SMILES: [C-]#[N+]c1cccc2c1cccc2
• InChI: InChI=1S/C11H7N/c1-12-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H
• InChIKey: PTCSLGONLAYNQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanonaphthalene
• IUPAC Traditional name: 1-isocyanonaphthalene
• Synonyms: α-NAPHTHYL ISOCYANATE

Database IDs

• CAS Number: 1984-04-9
• PubChem SID: 162095265
• PubChem CID: 16122

CALCULATED PROPERTIES

• Acid pKa: 16.631582
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.6890262
• LogD (pH = 7.4): 0.6890262
• Log P: 0.6890262
• Molar Refractivity: 56.3896 cm^3
• Polarizability: 20.204445 Å^3
• Polar Surface Area: 4.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05211401

MP Biomedicals Rare Chemical collection