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

• ChemBase ID: 812325
• Molecular Formular: C10H9BrO3
• Molecular Mass: 257.08066
• Monoisotopic Mass: 255.97350615
• SMILES: C(=O)(CBr)C1Oc2c(OC1)cccc2
• Canonical SMILES: BrCC(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C10H9BrO3/c11-5-7(12)10-6-13-8-3-1-2-4-9(8)14-10/h1-4,10H,5-6H2
• InChIKey: XHYCSCBAALGUBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethanone
• Synonyms: 2-BROMO-1-(2,3-DIHYDRO-1,4-BENZODIOXIN-2-YL)-1-ETHANONE

Database IDs

• CAS Number: 1014-18-2

CALCULATED PROPERTIES

• Acid pKa: 15.949265
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2287824
• LogD (pH = 7.4): 2.2287824
• Log P: 2.2287824
• Molar Refractivity: 54.1331 cm^3
• Polarizability: 21.22604 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%