1,3-oxazol-5-ylmethanol

• ChemBase ID: 87955
• Molecular Formular: C4H5NO2
• Molecular Mass: 99.088
• Monoisotopic Mass: 99.03202841
• SMILES: n1coc(c1)CO
• Canonical SMILES: OCc1cnco1
• InChI: InChI=1S/C4H5NO2/c6-2-4-1-5-3-7-4/h1,3,6H,2H2
• InChIKey: CRPXMLXYMBLZEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-oxazol-5-ylmethanol; (1,3-oxazol-5-yl)methanol
• IUPAC Traditional name: 1,3-oxazol-5-ylmethanol
• Synonyms: Oxazole-5-methanol; 5-(Hydroxymethyl)-1,3-oxazole 95%; Oxazol-5-ylmethanol; 5-(hydroxymethyl)-1,3-oxazole

Database IDs

• CAS Number: 127232-41-1
• MDL Number: MFCD09027272
• PubChem SID: 162074995
• PubChem CID: 18758985

CALCULATED PROPERTIES

• Acid pKa: 13.380927
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9322128
• LogD (pH = 7.4): -0.93221194
• Log P: -0.93221146
• Molar Refractivity: 23.4608 cm^3
• Polarizability: 8.850662 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-28°C

Safety Information

• Storage Warning: Irritant/Store at -20°C

Product Information

• Purity: 95+%; 96%; 98%