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

• ChemBase ID: 281323
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: O1C(N=C=O)Cc2c1cccc2
• Canonical SMILES: O=C=NC1Cc2c(O1)cccc2
• InChI: InChI=1S/C9H7NO2/c11-6-10-9-5-7-3-1-2-4-8(7)12-9/h1-4,9H,5H2
• InChIKey: HIEYGYKJZWUNFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09929872
• PubChem SID: 180666854
• PubChem CID: 24691592

CALCULATED PROPERTIES

• Acid pKa: 13.459083
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7384952
• LogD (pH = 7.4): 1.7384948
• Log P: 1.7384952
• Molar Refractivity: 42.048 cm^3
• Polarizability: 16.228195 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.419

Product Information

• Purity: 95%