(3-bromo-1,2-oxazol-5-yl)methanol

• ChemBase ID: 64134
• Molecular Formular: C4H4BrNO2
• Molecular Mass: 177.98406
• Monoisotopic Mass: 176.94254037
• SMILES: c1c(noc1CO)Br
• Canonical SMILES: OCc1cc(no1)Br
• InChI: InChI=1S/C4H4BrNO2/c5-4-1-3(2-7)8-6-4/h1,7H,2H2
• InChIKey: IPMKBMJCEWOFOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-1,2-oxazol-5-yl)methanol
• IUPAC Traditional name: (3-bromo-1,2-oxazol-5-yl)methanol
• Synonyms: 3-Bromo-5-(hydroxymethyl)isoxazole; (3-Bromoisoxazol-5-yl)methanol; 3-Bromo-5-hydroxymethylisoxazole

Database IDs

• CAS Number: 25742-00-1
• MDL Number: MFCD04035586
• PubChem SID: 162029873
• PubChem CID: 2763220

CALCULATED PROPERTIES

• Acid pKa: 13.239983
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4647172
• LogD (pH = 7.4): 0.46471658
• Log P: 0.4647172
• Molar Refractivity: 32.6584 cm^3
• Polarizability: 12.033383 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95%; 95+%