1,2-oxazole

• ChemBase ID: 22384
• Molecular Formular: C3H3NO
• Molecular Mass: 69.06202
• Monoisotopic Mass: 69.02146372
• SMILES: c1cnoc1
• Canonical SMILES: c1ccno1
• InChI: InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H
• InChIKey: CTAPFRYPJLPFDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-oxazole
• IUPAC Traditional name: isoxazole
• Synonyms: Isoxazole; Isoxazole; 1,2-oxazole; 异噁唑; 异恶唑

Database IDs

• CAS Number: 288-14-2
• EC Number: 206-018-7
• MDL Number: MFCD00003149
• Beilstein Number: 103773
• PubChem SID: 24849154; 160985691
• PubChem CID: 9254
• CHEBI ID: 35595
• CHEMBL: 13257
• Chemspider ID: 8897
• Wikipedia Title: Isoxazole

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.33779064
• LogD (pH = 7.4): 0.3377912
• Log P: 0.3377912
• Molar Refractivity: 17.5 cm^3
• Polarizability: 6.34944 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Boiling Point: 93-95 °C(lit.); 93-95°C; 93-95°C; 95 °C
• Flash Point: 12 °C; 53.6 °F; 8°C(46°F)
• Density: 1.075 g/ml; 1.078; 1.078 g/mL at 25 °C(lit.); 1.08 g/ml
• Refractive Index: 1.4270; n20/D 1.427(lit.); n20/D 1.428
• Vapor Density: 2.4 (vs air)
• Hydrophobicity(logP): 0.121
• pKa: -3.0 (of conjugate acid)

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Highly Flammable; IRRITANT, FLAMMABLE
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11; R:36/37/38
• Safety Statements: 16; 16-33; S:20-25-26-37/39
• EU Hazard Identification Number: 10
• TSCA Listed: false; 是
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210; P210-P241-P280-P303+P361+P353-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 95%; 97%; 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C3H3NO

DETAILS

MP Biomedicals - 05225040

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02155136

1 ml = approx. 1.08 g

Sigma Aldrich - 151637

Packaging
5, 25 g in glass bottle

REFERENCES

• For a review of synthetic reactions using isoxazole compounds, see: Heterocycles, 12, 1343 (1979). For a review of isoxazole chemistry, see: Adv. Het. Chem., 25, 147 (1979).