2-(2-isocyanatoethyl)furan

• ChemBase ID: 278893
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: C(=NCCc1occc1)=O
• Canonical SMILES: O=C=NCCc1ccco1
• InChI: InChI=1S/C7H7NO2/c9-6-8-4-3-7-2-1-5-10-7/h1-2,5H,3-4H2
• InChIKey: QFEQRODWUYTXSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-isocyanatoethyl)furan
• IUPAC Traditional name: 2-(2-isocyanatoethyl)furan
• Synonyms: 2-(2-isocyanatoethyl)furan

Database IDs

• MDL Number: MFCD16300740
• PubChem SID: 164334803
• PubChem CID: 53627206

CALCULATED PROPERTIES

• Acid pKa: 18.80765
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.80205995
• LogD (pH = 7.4): 0.80205995
• Log P: 0.80205995
• Molar Refractivity: 35.2071 cm^3
• Polarizability: 13.180394 Å^3
• Polar Surface Area: 42.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.669

Product Information

• Purity: 95%