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

• ChemBase ID: 248974
• Molecular Formular: C3H2BrNO2
• Molecular Mass: 163.95748
• Monoisotopic Mass: 162.92689031
• SMILES: c1(c(noc1)O)Br
• Canonical SMILES: Brc1conc1O
• InChI: InChI=1S/C3H2BrNO2/c4-2-1-7-5-3(2)6/h1H,(H,5,6)
• InChIKey: UMYDUNFWOVFVDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18818592
• PubChem SID: 164304884
• PubChem CID: 45099269

CALCULATED PROPERTIES

• Acid pKa: 4.709608
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.63498247
• LogD (pH = 7.4): 0.0072761257
• Log P: 1.397436
• Molar Refractivity: 27.4172 cm^3
• Polarizability: 10.240109 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.047

Product Information

• Purity: 95%