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

• ChemBase ID: 79962
• Molecular Formular: C16H13BrO3
• Molecular Mass: 333.17662
• Monoisotopic Mass: 332.00480628
• SMILES: O1c2c(cc(c(c2)C(=O)Cc2ccccc2)Br)OCC1
• Canonical SMILES: O=C(c1cc2OCCOc2cc1Br)Cc1ccccc1
• InChI: InChI=1S/C16H13BrO3/c17-13-10-16-15(19-6-7-20-16)9-12(13)14(18)8-11-4-2-1-3-5-11/h1-5,9-10H,6-8H2
• InChIKey: JKMNAXMPRIKLNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethan-1-one
• IUPAC Traditional name: 1-(7-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethanone
• Synonyms: 1-(7-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethan-1-one

Database IDs

• CAS Number: 175136-36-4
• MDL Number: MFCD00218833
• PubChem SID: 162044725
• PubChem CID: 678321

CALCULATED PROPERTIES

• Acid pKa: 15.193949
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6471183
• LogD (pH = 7.4): 3.6471183
• Log P: 3.6471183
• Molar Refractivity: 79.7629 cm^3
• Polarizability: 30.7305 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true