1-[3-(6-bromo-3,4-dihydro-2H-1,3-benzoxazin-3-yl)phenyl]ethan-1-one

• ChemBase ID: 311585
• Molecular Formular: C16H14BrNO2
• Molecular Mass: 332.19186
• Monoisotopic Mass: 331.02079069
• SMILES: N1(Cc2c(OC1)ccc(c2)Br)c1cc(C(=O)C)ccc1
• Canonical SMILES: Brc1ccc2c(c1)CN(CO2)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C16H14BrNO2/c1-11(19)12-3-2-4-15(8-12)18-9-13-7-14(17)5-6-16(13)20-10-18/h2-8H,9-10H2,1H3
• InChIKey: UEWLJQVWEQZRTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(6-bromo-3,4-dihydro-2H-1,3-benzoxazin-3-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(6-bromo-2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]ethanone
• Synonyms: 1-[3-(6-bromo-2H-1,3-benzoxazin-3(4H)-yl)phenyl]ethanone

Database IDs

• CAS Number: 374911-94-1
• MDL Number: MFCD02235322

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9130676
• LogD (pH = 7.4): 3.9130676
• Log P: 3.9130676
• Molar Refractivity: 82.4285 cm^3
• Polarizability: 31.160587 Å^3
• Polar Surface Area: 29.54 Å^2