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

• ChemBase ID: 306938
• Molecular Formular: C9H8BrNO2
• Molecular Mass: 242.06932
• Monoisotopic Mass: 240.9738405
• SMILES: n1c2c(oc1COC)ccc(c2)Br
• Canonical SMILES: COCc1nc2c(o1)ccc(c2)Br
• InChI: InChI=1S/C9H8BrNO2/c1-12-5-9-11-7-4-6(10)2-3-8(7)13-9/h2-4H,5H2,1H3
• InChIKey: LMBMCMJRMKBCEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 938458-97-0
• MDL Number: MFCD09055268

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0375612
• LogD (pH = 7.4): 2.0375612
• Log P: 2.0375612
• Molar Refractivity: 51.24 cm^3
• Polarizability: 20.998941 Å^3
• Polar Surface Area: 35.26 Å^2