1-(7-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one

• ChemBase ID: 89312
• Molecular Formular: C10H9BrO3
• Molecular Mass: 257.08066
• Monoisotopic Mass: 255.97350615
• SMILES: O1CCOc2c1cc(c(c2)Br)C(=O)C
• Canonical SMILES: CC(=O)c1cc2OCCOc2cc1Br
• InChI: InChI=1S/C10H9BrO3/c1-6(12)7-4-9-10(5-8(7)11)14-3-2-13-9/h4-5H,2-3H2,1H3
• InChIKey: WBSQNDBQUDSQCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one
• IUPAC Traditional name: 1-(7-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
• Synonyms: 2'-Bromo-4',5'-(ethylenedioxy)acetophenone 98%

Database IDs

• CAS Number: 59820-90-5
• MDL Number: MFCD00168681
• PubChem SID: 162076193
• PubChem CID: 2735568

CALCULATED PROPERTIES

• Acid pKa: 15.734173
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8127785
• LogD (pH = 7.4): 1.8127785
• Log P: 1.8127785
• Molar Refractivity: 55.041 cm^3
• Polarizability: 21.29503 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-87°C

Safety Information

• Storage Warning: Irritant