5-bromo-2-ethyl-1,3-benzoxazole

• ChemBase ID: 43785
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: n1c2c(oc1CC)ccc(c2)Br
• Canonical SMILES: CCc1nc2c(o1)ccc(c2)Br
• InChI: InChI=1S/C9H8BrNO/c1-2-9-11-7-5-6(10)3-4-8(7)12-9/h3-5H,2H2,1H3
• InChIKey: FEFKLDDJMPFJHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-ethyl-1,3-benzoxazole
• IUPAC Traditional name: 5-bromo-2-ethyl-1,3-benzoxazole
• Synonyms: 5-Bromo-2-ethylbenzo[d]oxazole; 5-Bromo-2-ethyl-1,3-benzoxazole

Database IDs

• CAS Number: 938458-80-1
• MDL Number: MFCD09055180
• PubChem SID: 162048548
• PubChem CID: 27282741

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9122124
• LogD (pH = 7.4): 2.9122186
• Log P: 2.9122186
• Molar Refractivity: 49.4135 cm^3
• Polarizability: 20.17377 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66 °C; 64-66°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%