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

• ChemBase ID: 54237
• Molecular Formular: C5H7NO2
• Molecular Mass: 113.11458
• Monoisotopic Mass: 113.04767847
• SMILES: c1(CO)cc(on1)C
• Canonical SMILES: Cc1cc(no1)CO
• InChI: InChI=1S/C5H7NO2/c1-4-2-5(3-7)6-8-4/h2,7H,3H2,1H3
• InChIKey: MDYHWQQHEWDJKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-1,2-oxazol-3-yl)methanol
• IUPAC Traditional name: (5-methyl-1,2-oxazol-3-yl)methanol
• Synonyms: (5-Methyl-isoxazol-3-yl)-methanol; (5-methylisoxazol-3-yl)methanol; (5-Methylisoxazol-3-yl)methanol; 3-(Hydroxymethyl)-5-methylisoxazole

Database IDs

• CAS Number: 35166-33-7
• MDL Number: MFCD00085129
• PubChem SID: 162059000
• PubChem CID: 2736567

CALCULATED PROPERTIES

• Acid pKa: 13.773034
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.14852609
• LogD (pH = 7.4): -0.14852554
• Log P: -0.14852534
• Molar Refractivity: 28.9434 cm^3
• Polarizability: 10.597938 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78-80°C/0.5mm

Safety Information

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

Product Information

• Purity: 95+%; 97%; 98%