2-(1,2-oxazol-4-yl)ethan-1-ol

• ChemBase ID: 143840
• Molecular Formular: C5H7NO2
• Molecular Mass: 113.11458
• Monoisotopic Mass: 113.04767847
• SMILES: c1c(con1)CCO
• Canonical SMILES: OCCc1conc1
• InChI: InChI=1S/C5H7NO2/c7-2-1-5-3-6-8-4-5/h3-4,7H,1-2H2
• InChIKey: XMWWZXCFAPIODA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2-oxazol-4-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1,2-oxazol-4-yl)ethanol
• Synonyms: 2-isoxazol-4-ylethanol; 2-Isoxazol-4-ylethanol; 2-ISOXAZOL-4-YL-ETHANOL

Database IDs

• CAS Number: 884504-75-0
• MDL Number: MFCD05864500
• PubChem SID: 162238057
• PubChem CID: 17028077

CALCULATED PROPERTIES

• Acid pKa: 15.6042
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.14089786
• LogD (pH = 7.4): -0.14089735
• Log P: -0.14089735
• Molar Refractivity: 29.0709 cm^3
• Polarizability: 10.600219 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C5H7NO2

DETAILS

Sigma Aldrich - CBR00114

Other Notes
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