2-(isocyanatomethyl)furan

• ChemBase ID: 35911
• Molecular Formular: C6H5NO2
• Molecular Mass: 123.1094
• Monoisotopic Mass: 123.03202841
• SMILES: C(=NCc1occc1)=O
• Canonical SMILES: O=C=NCc1ccco1
• InChI: InChI=1S/C6H5NO2/c8-5-7-4-6-2-1-3-9-6/h1-3H,4H2
• InChIKey: UIADMYLYGJYUSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(isocyanatomethyl)furan
• IUPAC Traditional name: 2-(isocyanatomethyl)furan
• Synonyms: 2-(Isocyanatomethyl)furan

Database IDs

• CAS Number: 71189-15-6
• MDL Number: MFCD03180268
• PubChem SID: 160999218
• PubChem CID: 4223811

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.74210024
• LogD (pH = 7.4): 0.74210024
• Log P: 0.74210024
• Molar Refractivity: 30.3417 cm^3
• Polarizability: 11.426235 Å^3
• Polar Surface Area: 42.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false