5-isocyanato-1-benzofuran

• ChemBase ID: 92606
• Molecular Formular: C9H5NO2
• Molecular Mass: 159.1415
• Monoisotopic Mass: 159.03202841
• SMILES: o1ccc2c1ccc(c2)N=C=O
• Canonical SMILES: O=C=Nc1ccc2c(c1)cco2
• InChI: InChI=1S/C9H5NO2/c11-6-10-8-1-2-9-7(5-8)3-4-12-9/h1-5H
• InChIKey: NXBDATRNNMSVRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-isocyanato-1-benzofuran
• IUPAC Traditional name: 5-isocyanato-1-benzofuran
• Synonyms: Benzofuran-5-yl isocyanate 97%

Database IDs

• CAS Number: 499770-79-5
• MDL Number: MFCD05664657
• PubChem SID: 162079304
• PubChem CID: 18525701

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.041925
• LogD (pH = 7.4): 2.041925
• Log P: 2.041925
• Molar Refractivity: 43.9711 cm^3
• Polarizability: 17.008661 Å^3
• Polar Surface Area: 42.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36.4°C

Safety Information

• Storage Warning: Harmful