7-bromo-5-methoxy-2-methyl-1,3-benzoxazole

• ChemBase ID: 44409
• Molecular Formular: C9H8BrNO2
• Molecular Mass: 242.06932
• Monoisotopic Mass: 240.9738405
• SMILES: n1c2c(oc1C)c(cc(c2)OC)Br
• Canonical SMILES: COc1cc(Br)c2c(c1)nc(o2)C
• InChI: InChI=1S/C9H8BrNO2/c1-5-11-8-4-6(12-2)3-7(10)9(8)13-5/h3-4H,1-2H3
• InChIKey: DGVBUFVVDHHJTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-5-methoxy-2-methyl-1,3-benzoxazole
• IUPAC Traditional name: 7-bromo-5-methoxy-2-methyl-1,3-benzoxazole
• Synonyms: 7-Bromo-2-methyl-1,3-benzoxazol-5-yl methyl ether

Database IDs

• MDL Number: MFCD11553059
• PubChem SID: 162049172
• PubChem CID: 30772185

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.053989
• LogD (pH = 7.4): 2.054011
• Log P: 2.0540116
• Molar Refractivity: 51.2498 cm^3
• Polarizability: 20.921253 Å^3
• Polar Surface Area: 35.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107 °C; 105-107°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%