7-tert-butyl-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 269664
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: c12c(C(=O)CO1)cccc2C(C)(C)C
• Canonical SMILES: O=C1COc2c1cccc2C(C)(C)C
• InChI: InChI=1S/C12H14O2/c1-12(2,3)9-6-4-5-8-10(13)7-14-11(8)9/h4-6H,7H2,1-3H3
• InChIKey: HGPYMMGKQVMBIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-tert-butyl-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: 7-tert-butyl-2H-1-benzofuran-3-one
• Synonyms: 7-tert-butyl-2,3-dihydro-1-benzofuran-3-one

Database IDs

• MDL Number: MFCD12187661
• PubChem SID: 164325574
• PubChem CID: 43511783

CALCULATED PROPERTIES

• Acid pKa: 8.180732
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6187036
• LogD (pH = 7.4): 2.5531266
• Log P: 2.6196074
• Molar Refractivity: 55.0308 cm^3
• Polarizability: 21.295353 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 3.184

Product Information

• Purity: 95%