5-methyl-1,2-oxazol-3-ol

• ChemBase ID: 170825
• Molecular Formular: C4H5NO2
• Molecular Mass: 99.088
• Monoisotopic Mass: 99.03202841
• SMILES: c1c(onc1O)C
• Canonical SMILES: Oc1noc(c1)C
• InChI: InChI=1S/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6)
• InChIKey: KGVPNLBXJKTABS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,2-oxazol-3-ol
• IUPAC Traditional name: 3-hydroxy-5-methylisoxazole
• Synonyms: 3-Hydroxy-5-methylisoxazole; 5-Methyl-3-isoxazolol; 5-Methyl-3(2H)-isoxazolone; 5-Methyl-3-hydroxyisoxazole; Hydroxyisoxazole; Hymexazol; Hymexazole; NSC 217971; Tachigaren; Tachygaren; 3-Hydroxy-5-methylisoxazole; 5-methylisoxazol-3-ol; 3-羟基-5-甲基异恶唑

Database IDs

• CAS Number: 10004-44-1
• EC Number: 233-000-6
• MDL Number: MFCD00144468
• Merck Index: 144856
• PubChem SID: 164226735
• PubChem CID: 24781

CALCULATED PROPERTIES

• Acid pKa: 6.3102117
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7664193
• LogD (pH = 7.4): -0.24427538
• Log P: 0.82824475
• Molar Refractivity: 24.9441 cm^3
• Polarizability: 8.774524 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetonitrile; Chloroform; DMF; Ethanol; Methanol; Soluble in alcohol, acetone, THF, chloroform
• Apperance: Off-White to Pale Orange Solid; Powder
• Melting Point: 80 - 82°C; 85-87°C
• Hydrophobicity(logP): 0.65

Safety Information

• Storage Condition: Refrigerator
• RTECS: NY2932000
• European Hazard Symbols: X
• Risk Statements: 22-41-52/53
• Safety Statements: 26-39-61
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H301-H318-H402-H412
• GHS Precautionary statements: P280-P301+P310-P305+P351+P338-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%

DETAILS

Toronto Research Chemicals - H947650

Pesticide.

REFERENCES

• Mol, H., et al.: Anal. Bioanal. Chem., 389, 1715 (2007)
• Henning-de Jong, I., et al.: Environ. Toxicol. Chem., 27, 737 (2007)
• Liu, B., et al.: J. Agric. Food Chem., 58, 2673 (2007)