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

• ChemBase ID: 42733
• Molecular Formular: C8H6BrNO2
• Molecular Mass: 228.04274
• Monoisotopic Mass: 226.95819044
• SMILES: c12c(nco2)cc(cc1Br)OC
• Canonical SMILES: COc1cc(Br)c2c(c1)nco2
• InChI: InChI=1S/C8H6BrNO2/c1-11-5-2-6(9)8-7(3-5)10-4-12-8/h2-4H,1H3
• InChIKey: UXGJFRVLTQFYMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-5-methoxy-1,3-benzoxazole
• IUPAC Traditional name: 7-bromo-5-methoxy-1,3-benzoxazole
• Synonyms: 7-Bromo-5-methoxy-1,3-benzoxazole

Database IDs

• MDL Number: MFCD08689669
• PubChem SID: 162047496
• PubChem CID: 18526054

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9309435
• LogD (pH = 7.4): 1.9309467
• Log P: 1.9309467
• Molar Refractivity: 46.8091 cm^3
• Polarizability: 19.180176 Å^3
• Polar Surface Area: 35.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109 °C; 107-109°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%