2-bromo-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethan-1-one

• ChemBase ID: 77181
• Molecular Formular: C10H9BrO3
• Molecular Mass: 257.08066
• Monoisotopic Mass: 255.97350615
• SMILES: O1CCOc2c1c(ccc2)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1cccc2c1OCCO2
• InChI: InChI=1S/C10H9BrO3/c11-6-8(12)7-2-1-3-9-10(7)14-5-4-13-9/h1-3H,4-6H2
• InChIKey: BSROYFIAEPSLCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone
• Synonyms: 2-bromo-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-ethanone; 2-Bromo-1-(2,3-dihydrobenzo[b][1,4]dioxin-5-yl)ethanone; 5-(Bromoacetyl)-1,4-benzodioxane; 2-Bromo-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethan-1-one; 5-(Bromoacetyl)-2,3-dihydro-1,4-benzodioxine

Database IDs

• CAS Number: 19815-97-5
• MDL Number: MFCD04972617
• PubChem SID: 162042055
• PubChem CID: 2795035

CALCULATED PROPERTIES

• Acid pKa: 14.8952
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7668649
• LogD (pH = 7.4): 1.7668649
• Log P: 1.7668649
• Molar Refractivity: 55.1549 cm^3
• Polarizability: 21.208326 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95+%; 97%