(dimethyl-1,3-oxazol-4-yl)methanol

• ChemBase ID: 91195
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: n1c(oc(c1CO)C)C
• Canonical SMILES: OCc1nc(oc1C)C
• InChI: InChI=1S/C6H9NO2/c1-4-6(3-8)7-5(2)9-4/h8H,3H2,1-2H3
• InChIKey: YURZVIJMKNBRIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (dimethyl-1,3-oxazol-4-yl)methanol
• IUPAC Traditional name: (dimethyl-1,3-oxazol-4-yl)methanol
• Synonyms: (2,5-Dimethyl-1,3-oxazol-4-yl)methanol; 2,5-Dimethyl-4-(hydroxymethyl)-1,3-oxazole 97%; (2,5-dimethyl-1,3-oxazol-4-yl)methanol

Database IDs

• CAS Number: 92901-94-5
• MDL Number: MFCD07772804
• PubChem SID: 162077899
• PubChem CID: 7162083

CALCULATED PROPERTIES

• Acid pKa: 13.8003025
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.44813466
• LogD (pH = 7.4): -0.44811505
• Log P: -0.44811463
• Molar Refractivity: 32.6515 cm^3
• Polarizability: 12.345155 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72.5-73.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%