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

• ChemBase ID: 286952
• Molecular Formular: C8H6BrNO
• Molecular Mass: 212.04334
• Monoisotopic Mass: 210.96327582
• SMILES: Cc1nc2c(o1)cc(Br)cc2
• Canonical SMILES: Brc1ccc2c(c1)oc(n2)C
• InChI: InChI=1S/C8H6BrNO/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-4H,1H3
• InChIKey: ZCGXHOLCXPKKBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-methyl-1,3-benzoxazole
• IUPAC Traditional name: 6-bromo-2-methyl-1,3-benzoxazole
• Synonyms: 6-Bromo-2-methylbenzo[d]oxazole; 6-BROMO-2-METHYLBENZOXAZOLE

Database IDs

• CAS Number: 151230-42-1
• MDL Number: MFCD06659628
• PubChem SID: 180672483
• PubChem CID: 10036077

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.2116826
• Log P: 2.2116828
• Molar Refractivity: 44.7866 cm^3
• Polarizability: 18.3541 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2116718

PROPERTIES

Product Information

• Purity: 95+%; 98%