1,2-oxazol-3-ylmethanol

• ChemBase ID: 276094
• Molecular Formular: C4H5NO2
• Molecular Mass: 99.088
• Monoisotopic Mass: 99.03202841
• SMILES: n1c(cco1)CO
• Canonical SMILES: OCc1ccon1
• InChI: InChI=1S/C4H5NO2/c6-3-4-1-2-7-5-4/h1-2,6H,3H2
• InChIKey: GBCAGXLDCTZCCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-oxazol-3-ylmethanol; (1,2-oxazol-3-yl)methanol
• IUPAC Traditional name: 1,2-oxazol-3-ylmethanol
• Synonyms: 1,2-oxazol-3-ylmethanol; 3-isoxazolemethanol; Isoxazol-3-ylmethanol

Database IDs

• CAS Number: 89102-73-8
• MDL Number: MFCD07778413
• PubChem SID: 164332004
• PubChem CID: 12905096

CALCULATED PROPERTIES

• Acid pKa: 13.725226
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.34808674
• LogD (pH = 7.4): -0.34808686
• Log P: -0.34808666
• Molar Refractivity: 23.7937 cm^3
• Polarizability: 8.854701 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.917

Product Information

• Purity: 95%; 95+%; 96%; 97%; 98%