3,3-dimethyl-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 815977
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: C1(=O)OC(c2ccccc12)(C)C
• Canonical SMILES: O=C1OC(c2c1cccc2)(C)C
• InChI: InChI=1S/C10H10O2/c1-10(2)8-6-4-3-5-7(8)9(11)12-10/h3-6H,1-2H3
• InChIKey: YFBZUWUJSCLVST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 3,3-dimethyl-2-benzofuran-1-one
• Synonyms: 3,3-DIMETHYL-2-BENZOFURAN-1(3H)-ONE

Database IDs

• CAS Number: 1689-09-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2251017
• LogD (pH = 7.4): 2.2251017
• Log P: 2.2251017
• Molar Refractivity: 45.6949 cm^3
• Polarizability: 17.69176 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%