5-isocyanato-2,3-dihydro-1-benzofuran

• ChemBase ID: 101064
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: C(=Nc1cc2c(OCC2)cc1)=O
• Canonical SMILES: O=C=Nc1ccc2c(c1)CCO2
• InChI: InChI=1S/C9H7NO2/c11-6-10-8-1-2-9-7(5-8)3-4-12-9/h1-2,5H,3-4H2
• InChIKey: WAIKTAFMGLVRJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-isocyanato-2,3-dihydro-1-benzofuran
• IUPAC Traditional name: 5-isocyanato-2,3-dihydro-1-benzofuran
• Synonyms: 2,3-dihydro-1-benzofuran-5-yl isocyanate

Database IDs

• CAS Number: 215162-92-8
• MDL Number: MFCD02677718
• PubChem SID: 162087868
• PubChem CID: 2776156

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7650187
• LogD (pH = 7.4): 1.7650187
• Log P: 1.7650187
• Molar Refractivity: 44.9028 cm^3
• Polarizability: 16.202623 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%