2-(4-isocyanatophenyl)furan

• ChemBase ID: 92541
• Molecular Formular: C11H7NO2
• Molecular Mass: 185.17878
• Monoisotopic Mass: 185.04767847
• SMILES: o1cccc1c1ccc(cc1)N=C=O
• Canonical SMILES: O=C=Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C11H7NO2/c13-8-12-10-5-3-9(4-6-10)11-2-1-7-14-11/h1-7H
• InChIKey: VSHIYROPEPGJND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-isocyanatophenyl)furan
• IUPAC Traditional name: 2-(4-isocyanatophenyl)furan
• Synonyms: 2-(4-Isocyanatophenyl)furan 95%

Database IDs

• CAS Number: 859850-66-1
• MDL Number: MFCD08271890
• PubChem SID: 162079239
• PubChem CID: 18525722

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5902734
• LogD (pH = 7.4): 2.5902734
• Log P: 2.5902734
• Molar Refractivity: 52.6571 cm^3
• Polarizability: 20.451162 Å^3
• Polar Surface Area: 42.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65.5-66°C