1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethan-1-one

• ChemBase ID: 120379
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: O1C(C(=O)C)COc2c1cccc2
• Canonical SMILES: CC(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C10H10O3/c1-7(11)10-6-12-8-4-2-3-5-9(8)13-10/h2-5,10H,6H2,1H3
• InChIKey: KVCWAZWJLMNADA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethanone
• Synonyms: 1-(2,3-dihydrobenzo[b][1,4]dioxin-2-yl)ethanone; 1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethanone

Database IDs

• CAS Number: 1011-48-9
• MDL Number: MFCD00457680
• PubChem SID: 162214732
• PubChem CID: 70531

CALCULATED PROPERTIES

• Acid pKa: 17.919334
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5059434
• LogD (pH = 7.4): 1.5059434
• Log P: 1.5059434
• Molar Refractivity: 46.3964 cm^3
• Polarizability: 18.402601 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true