5-bromo-2-(chloromethyl)-1,3-benzoxazole

• ChemBase ID: 43762
• Molecular Formular: C8H5BrClNO
• Molecular Mass: 246.4884
• Monoisotopic Mass: 244.92430347
• SMILES: n1c2c(oc1CCl)ccc(c2)Br
• Canonical SMILES: ClCc1nc2c(o1)ccc(c2)Br
• InChI: InChI=1S/C8H5BrClNO/c9-5-1-2-7-6(3-5)11-8(4-10)12-7/h1-3H,4H2
• InChIKey: CWONURXPYBVLGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(chloromethyl)-1,3-benzoxazole
• IUPAC Traditional name: 5-bromo-2-(chloromethyl)-1,3-benzoxazole
• Synonyms: 5-Bromo-2-(chloromethyl)-1,3-benzoxazole

Database IDs

• CAS Number: 110704-48-8
• MDL Number: MFCD10696614
• PubChem SID: 162048525
• PubChem CID: 14204208

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7490263
• LogD (pH = 7.4): 2.7490265
• Log P: 2.7490265
• Molar Refractivity: 49.5398 cm^3
• Polarizability: 20.345507 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70 °C; 68-70°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%