2-(3-bromo-1,2-oxazol-5-yl)ethan-1-ol

• ChemBase ID: 64206
• Molecular Formular: C5H6BrNO2
• Molecular Mass: 192.01064
• Monoisotopic Mass: 190.95819044
• SMILES: o1c(cc(n1)Br)CCO
• Canonical SMILES: OCCc1cc(no1)Br
• InChI: InChI=1S/C5H6BrNO2/c6-5-3-4(1-2-8)9-7-5/h3,8H,1-2H2
• InChIKey: DNJLIZMLXUFWFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromo-1,2-oxazol-5-yl)ethan-1-ol
• IUPAC Traditional name: 2-(3-bromo-1,2-oxazol-5-yl)ethanol
• Synonyms: 3-Bromo-5-(2-hydroxyethyl)isoxazole

Database IDs

• CAS Number: 105175-00-6
• MDL Number: MFCD09025786
• PubChem SID: 162029945
• PubChem CID: 13802085

CALCULATED PROPERTIES

• Acid pKa: 15.406199
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5246769
• LogD (pH = 7.4): 0.5246769
• Log P: 0.524677
• Molar Refractivity: 37.5238 cm^3
• Polarizability: 13.734896 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%