2-(dimethyl-1,2-oxazol-4-yl)ethan-1-ol

• ChemBase ID: 35224
• Molecular Formular: C7H11NO2
• Molecular Mass: 141.16774
• Monoisotopic Mass: 141.0789786
• SMILES: n1oc(c(c1C)CCO)C
• Canonical SMILES: OCCc1c(C)noc1C
• InChI: InChI=1S/C7H11NO2/c1-5-7(3-4-9)6(2)10-8-5/h9H,3-4H2,1-2H3
• InChIKey: QVSACOUKYXVIGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 83467-34-9
• MDL Number: MFCD00459761
• PubChem SID: 160998531
• PubChem CID: 12762346

CALCULATED PROPERTIES

• Acid pKa: 15.623312
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.18996397
• LogD (pH = 7.4): 0.19003326
• Log P: 0.19003415
• Molar Refractivity: 38.8121 cm^3
• Polarizability: 14.098836 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C7H11NO2

DETAILS

Sigma Aldrich - CBR00078

Other Notes
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Legal Information
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