6-bromo-3-methyl-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 51784
• Molecular Formular: C8H6BrNO2
• Molecular Mass: 228.04274
• Monoisotopic Mass: 226.95819044
• SMILES: c1(=O)n(c2c(o1)cc(cc2)Br)C
• Canonical SMILES: Brc1ccc2c(c1)oc(=O)n2C
• InChI: InChI=1S/C8H6BrNO2/c1-10-6-3-2-5(9)4-7(6)12-8(10)11/h2-4H,1H3
• InChIKey: OASANCDKMGODJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-methyl-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 6-bromo-3-methyl-1,3-benzoxazol-2-one
• Synonyms: 6-Bromo-3-methyl-2,3-dihydro-1,3-benzoxazol-2-one

Database IDs

• CAS Number: 67927-44-0
• MDL Number: MFCD00694789
• PubChem SID: 162056547
• PubChem CID: 379590

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9644454
• LogD (pH = 7.4): 1.9644454
• Log P: 1.9644454
• Molar Refractivity: 47.0029 cm^3
• Polarizability: 18.099157 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C; 146 - 147 °C; 146-147°C
• Hydrophobicity(logP): 1.947

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%