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

• ChemBase ID: 80483
• Molecular Formular: C10H9BrO3
• Molecular Mass: 257.08066
• Monoisotopic Mass: 255.97350615
• SMILES: O1c2c(ccc(c2)C(=O)CBr)OCC1
• Canonical SMILES: BrCC(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C10H9BrO3/c11-6-8(12)7-1-2-9-10(5-7)14-4-3-13-9/h1-2,5H,3-4,6H2
• InChIKey: CSSHRKYOZTZFCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
• Synonyms: 2-Bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one; 2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

Database IDs

• CAS Number: 4629-54-3
• MDL Number: MFCD00099402
• PubChem SID: 162067603
• PubChem CID: 2776171

CALCULATED PROPERTIES

• Acid pKa: 15.540907
• 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: 21.206034 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-122°C; 93 - 95°C
• Partition Coefficient: 1.988
• Hydrophobicity(logP): 1.998

Safety Information

• Storage Warning: Corrosive/Light Sensitive/Store under Argon

Product Information

• Purity: 95%; 95+%