1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one

• ChemBase ID: 261573
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: c12cc(C(=O)CC)ccc1OCCO2
• Canonical SMILES: CCC(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C11H12O3/c1-2-9(12)8-3-4-10-11(7-8)14-6-5-13-10/h3-4,7H,2,5-6H2,1H3
• InChIKey: HRZXLSBBORQKLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one

Database IDs

• MDL Number: MFCD00859367
• PubChem SID: 164317483
• PubChem CID: 3702569

CALCULATED PROPERTIES

• Acid pKa: 16.724655
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7445617
• LogD (pH = 7.4): 1.7445617
• Log P: 1.7445617
• Molar Refractivity: 52.0451 cm^3
• Polarizability: 20.217577 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 187°C
• Hydrophobicity(logP): 2.274

Product Information

• Purity: 95%