1,3-oxazole

• ChemBase ID: 77556
• Molecular Formular: C3H3NO
• Molecular Mass: 69.06202
• Monoisotopic Mass: 69.02146372
• SMILES: n1cocc1
• Canonical SMILES: c1ncco1
• InChI: InChI=1S/C3H3NO/c1-2-5-3-4-1/h1-3H
• InChIKey: ZCQWOFVYLHDMMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-oxazole
• IUPAC Traditional name: oxazole
• Synonyms: 1,3-Oxazole; Oxazole; Oxazole; 噁唑; 1,3-氧氮杂茂

Database IDs

• CAS Number: 288-42-6
• EC Number: 206-020-8
• MDL Number: MFCD00009751
• Beilstein Number: 103851
• PubChem SID: 24853776; 162042428
• PubChem CID: 9255
• Wikipedia Title: Oxazole

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.08486711
• LogD (pH = 7.4): -0.08486285
• Log P: -0.0848628
• Molar Refractivity: 16.7674 cm^3
• Polarizability: 6.345378 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -86°C; -87°C; -87--84 °C(lit.)
• Boiling Point: 69-70 °C; 69-70 °C(lit.); 69-70°C; 69-70°C
• Flash Point: 19 °C; 19°C; 19°C(66°F); 66.2 °F
• Density: 1.05; 1.05 g/mL at 25 °C(lit.); 1.050; 1.050 g/cm^3
• Refractive Index: 1.4270; n20/D 1.425(lit.)
• pKa: 0.8 (of conjugate acid)

Safety Information

• Storage Warning: Highly Flammable/Irritant/Corrosive/Air Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Corrosive (C); Flammable (F); Irritant (Xi)
• UN Number: 1993; UN2924
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-34; 11-41
• Safety Statements: 16-26-36; 16-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H314-H318; H225-H318
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P280-P305 + P351 + P338
• 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

Product Information

• Purity: 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C3H3NO

DETAILS

Sigma Aldrich - 230138

Packaging
1, 10 g in ampule