6-bromo-7-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine

• ChemBase ID: 79984
• Molecular Formular: C16H13BrO3
• Molecular Mass: 333.17662
• Monoisotopic Mass: 332.00480628
• SMILES: O1c2c(cc(c(c2)C(=O)c2ccc(cc2)C)Br)OCC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)c1cc2OCCOc2cc1Br
• InChI: InChI=1S/C16H13BrO3/c1-10-2-4-11(5-3-10)16(18)12-8-14-15(9-13(12)17)20-7-6-19-14/h2-5,8-9H,6-7H2,1H3
• InChIKey: ZZAIOXCUIJOSQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175136-42-2
• MDL Number: MFCD00218918
• PubChem SID: 162044747
• PubChem CID: 678322

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2279053
• LogD (pH = 7.4): 4.2279053
• Log P: 4.2279053
• Molar Refractivity: 80.2549 cm^3
• Polarizability: 30.810246 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true