2-isocyanonaphthalene

• ChemBase ID: 139524
• Molecular Formular: C11H7N
• Molecular Mass: 153.17998
• Monoisotopic Mass: 153.05784923
• SMILES: [C-]#[N+]c1ccc2ccccc2c1
• Canonical SMILES: [C-]#[N+]c1ccc2c(c1)cccc2
• InChI: InChI=1S/C11H7N/c1-12-11-7-6-9-4-2-3-5-10(9)8-11/h2-8H
• InChIKey: ZZKQDMRCHFQQCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isocyanonaphthalene
• IUPAC Traditional name: 2-isocyanonaphthalene
• Synonyms: 2-Naphthyl isocyanide; 2-萘基异氰

Database IDs

• CAS Number: 10124-78-4
• MDL Number: MFCD06200692
• PubChem SID: 162233772; 24881536
• PubChem CID: 16217475

CALCULATED PROPERTIES

• Acid pKa: 16.63644
• 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: 20.198534 Å^3
• Polar Surface Area: 4.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-64 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C11H7N

DETAILS

Sigma Aldrich - 594784

Packaging
1 g in glass bottle