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

• ChemBase ID: 101155
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c12OC(Cc1cccc2N=C=O)(C)C
• Canonical SMILES: O=C=Nc1cccc2c1OC(C2)(C)C
• InChI: InChI=1S/C11H11NO2/c1-11(2)6-8-4-3-5-9(12-7-13)10(8)14-11/h3-5H,6H2,1-2H3
• InChIKey: JTJCJMYVKXVWIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-isocyanato-2,2-dimethyl-2,3-dihydro-1-benzofuran
• IUPAC Traditional name: 7-isocyanato-2,2-dimethyl-3H-1-benzofuran
• Synonyms: 2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl isocyanate

Database IDs

• CAS Number: 87254-55-5
• MDL Number: MFCD09025825
• PubChem SID: 162088848
• PubChem CID: 18525712

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4621704
• LogD (pH = 7.4): 2.4621704
• Log P: 2.4621704
• Molar Refractivity: 53.9598 cm^3
• Polarizability: 19.876198 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%