2-isocyanatonaphthalene

• ChemBase ID: 145397
• Molecular Formular: C11H7NO
• Molecular Mass: 169.17938
• Monoisotopic Mass: 169.05276385
• SMILES: c1ccc2cc(ccc2c1)N=C=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-Naphthyl isocyanate; 2-萘基异氰酸酯

Database IDs

• CAS Number: 2243-54-1
• EC Number: 218-815-7
• MDL Number: MFCD00014319
• PubChem SID: 24870805; 162239603
• 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

Physical Property

• Melting Point: 53-56 °C(lit.); 53-56°C
• Boiling Point: 83 °C/0.2 mmHg(lit.); 83°C/0.2mm

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: QJ7950000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 20-36/37/38-42
• Safety Statements: 22-26-36/37-45; 26-27-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H315-H319-H335-H334
• GHS Precautionary statements: P260-P280H-P305+P351+P338-P309-P310; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C10H7NCO

DETAILS

Sigma Aldrich - 472514

Packaging
1 g in glass bottle