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

• ChemBase ID: 43786
• Molecular Formular: C8H6BrNO
• Molecular Mass: 212.04334
• Monoisotopic Mass: 210.96327582
• SMILES: n1c2c(oc1C)ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)nc(o2)C
• InChI: InChI=1S/C8H6BrNO/c1-5-10-7-4-6(9)2-3-8(7)11-5/h2-4H,1H3
• InChIKey: ZBCCSPFGJDVVJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methyl-1,3-benzoxazole
• IUPAC Traditional name: 5-bromo-2-methyl-1,3-benzoxazole
• Synonyms: 5-Bromo-2-methyl-1,3-benzoxazole

Database IDs

• CAS Number: 5676-56-2
• MDL Number: MFCD08702771
• PubChem SID: 162048549
• PubChem CID: 10104599

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2116747
• LogD (pH = 7.4): 2.2116826
• Log P: 2.2116828
• Molar Refractivity: 44.7866 cm^3
• Polarizability: 18.354053 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68 °C; 66-68°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%