4-bromo-5-methyl-1,2-oxazol-3-ol

• ChemBase ID: 310002
• Molecular Formular: C4H4BrNO2
• Molecular Mass: 177.98406
• Monoisotopic Mass: 176.94254037
• SMILES: c1(c(noc1C)O)Br
• Canonical SMILES: Oc1noc(c1Br)C
• InChI: InChI=1S/C4H4BrNO2/c1-2-3(5)4(7)6-8-2/h1H3,(H,6,7)
• InChIKey: GQXJRXHATDGRSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-methyl-1,2-oxazol-3-ol
• IUPAC Traditional name: 4-bromo-5-methyl-1,2-oxazol-3-ol
• Synonyms: 4-bromo-5-methyl-3-isoxazolol

Database IDs

• MDL Number: MFCD22575217

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9863677
• LogD (pH = 7.4): -0.21401042
• Log P: 1.5969974
• Molar Refractivity: 32.5669 cm^3
• Polarizability: 11.923158 Å^3
• Polar Surface Area: 46.26 Å^2