6-benzoyl-7-bromo-2,3-dihydro-1,4-benzodioxine

• ChemBase ID: 79967
• Molecular Formular: C15H11BrO3
• Molecular Mass: 319.15004
• Monoisotopic Mass: 317.98915621
• SMILES: O1c2c(cc(c(c2)C(=O)c2ccccc2)Br)OCC1
• Canonical SMILES: Brc1cc2OCCOc2cc1C(=O)c1ccccc1
• InChI: InChI=1S/C15H11BrO3/c16-12-9-14-13(18-6-7-19-14)8-11(12)15(17)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2
• InChIKey: FODLURNKDTZRPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-benzoyl-7-bromo-2,3-dihydro-1,4-benzodioxine
• IUPAC Traditional name: 6-benzoyl-7-bromo-2,3-dihydro-1,4-benzodioxine
• Synonyms: (7-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)(phenyl)methanone

Database IDs

• CAS Number: 159175-58-3
• MDL Number: MFCD00218836
• PubChem SID: 162044730
• PubChem CID: 726577

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.714484
• LogD (pH = 7.4): 3.714484
• Log P: 3.714484
• Molar Refractivity: 75.2137 cm^3
• Polarizability: 29.05856 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true