1-(1-benzofuran-2-yl)-2,2-dimethylpropan-1-one

• ChemBase ID: 273882
• Molecular Formular: C13H14O2
• Molecular Mass: 202.24906
• Monoisotopic Mass: 202.09937969
• SMILES: c1(oc2c(c1)cccc2)C(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)c1cc2c(o1)cccc2
• InChI: InChI=1S/C13H14O2/c1-13(2,3)12(14)11-8-9-6-4-5-7-10(9)15-11/h4-8H,1-3H3
• InChIKey: KXBTXZOQWXVVLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzofuran-2-yl)-2,2-dimethylpropan-1-one
• IUPAC Traditional name: 1-(1-benzofuran-2-yl)-2,2-dimethylpropan-1-one
• Synonyms: 1-(1-benzofuran-2-yl)-2,2-dimethylpropan-1-one

Database IDs

• MDL Number: MFCD11174126
• PubChem SID: 164329792
• PubChem CID: 13148492

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4095542
• LogD (pH = 7.4): 3.4095542
• Log P: 3.4095542
• Molar Refractivity: 58.8818 cm^3
• Polarizability: 24.001207 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.378

Product Information

• Purity: 95%