2-(3-bromophenyl)-4H-3,1-benzoxazin-4-one

• ChemBase ID: 311610
• Molecular Formular: C14H8BrNO2
• Molecular Mass: 302.12282
• Monoisotopic Mass: 300.9738405
• SMILES: c1(nc2c(c(=O)o1)cccc2)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)c1nc2ccccc2c(=O)o1
• InChI: InChI=1S/C14H8BrNO2/c15-10-5-3-4-9(8-10)13-16-12-7-2-1-6-11(12)14(17)18-13/h1-8H
• InChIKey: PLJJOOVEIBZBDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)-4H-3,1-benzoxazin-4-one
• IUPAC Traditional name: 2-(3-bromophenyl)-3,1-benzoxazin-4-one
• Synonyms: 2-(3-bromophenyl)-4H-3,1-benzoxazin-4-one

Database IDs

• CAS Number: 53463-67-5
• MDL Number: MFCD01974195

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1255283
• LogD (pH = 7.4): 4.1255283
• Log P: 4.1255283
• Molar Refractivity: 73.7334 cm^3
• Polarizability: 27.074219 Å^3
• Polar Surface Area: 38.66 Å^2