(dimethyl-1,2-oxazol-4-yl)methanol

• ChemBase ID: 53681
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: C(O)c1c(noc1C)C
• Canonical SMILES: OCc1c(C)noc1C
• InChI: InChI=1S/C6H9NO2/c1-4-6(3-8)5(2)9-7-4/h8H,3H2,1-2H3
• InChIKey: JISPGFYJPXGNBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (dimethyl-1,2-oxazol-4-yl)methanol
• IUPAC Traditional name: (dimethyl-1,2-oxazol-4-yl)methanol
• Synonyms: (3,5-Dimethylisoxazol-4-yl)methanol; (3,5-dimethyl-4-isoxazolyl)methanol

Database IDs

• CAS Number: 19788-36-4
• MDL Number: MFCD00464226
• PubChem SID: 162058444
• PubChem CID: 289575

CALCULATED PROPERTIES

• Acid pKa: 13.930078
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.09866253
• LogD (pH = 7.4): -0.098627634
• Log P: -0.09862706
• Molar Refractivity: 34.0571 cm^3
• Polarizability: 12.343524 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 96-97°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: 97%; 98%