6-bromo-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 43760
• Molecular Formular: C9H8BrNO2
• Molecular Mass: 242.06932
• Monoisotopic Mass: 240.9738405
• SMILES: N1C(=O)C(Oc2c1cc(cc2)Br)C
• Canonical SMILES: O=C1Nc2cc(Br)ccc2OC1C
• InChI: InChI=1S/C9H8BrNO2/c1-5-9(12)11-7-4-6(10)2-3-8(7)13-5/h2-5H,1H3,(H,11,12)
• InChIKey: NUXLDNTZFXDNBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-bromo-2-methyl-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-bromo-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one; 6-Bromo-2-methyl-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• CAS Number: 221311-16-6
• MDL Number: MFCD08446951
• PubChem SID: 162048523
• PubChem CID: 22622903

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 2.0921304
• LogD (pH = 7.4): 2.0920913
• Log P: 2.092131
• Molar Refractivity: 52.9418 cm^3
• Polarizability: 19.907778 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 11.418631
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 188 - 190 °C; 188-190°C; 189 - 191°C
• Hydrophobicity(logP): 2.452

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%