2-methyl-4,5-dihydro-1,3-oxazole

• ChemBase ID: 89630
• Molecular Formular: C4H7NO
• Molecular Mass: 85.10448
• Monoisotopic Mass: 85.05276385
• SMILES: N1=C(OCC1)C
• Canonical SMILES: CC1=NCCO1
• InChI: InChI=1S/C4H7NO/c1-4-5-2-3-6-4/h2-3H2,1H3
• InChIKey: GUXJXWKCUUWCLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4,5-dihydro-1,3-oxazole
• IUPAC Traditional name: 2-methyl-2-oxazoline
• Synonyms: 2-Methyl-2-oxazoline; 2-Methyl-2-oxazoline; 4,5-Dihydro-2-methyl-1,3-oxazole; 2-甲基-2-噁唑啉; 2-甲基-2-唑啉

Database IDs

• CAS Number: 1120-64-5
• EC Number: 214-316-3
• MDL Number: MFCD00005298
• Beilstein Number: 104227
• PubChem SID: 24848325; 162076495
• PubChem CID: 70713

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.070912525
• LogD (pH = 7.4): -0.0460323
• Log P: -0.04570569
• Molar Refractivity: 22.6665 cm^3
• Polarizability: 8.800313 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 109.5-110.5 °C(lit.); 109.5-110.5°C; 109-111°C
• Flash Point: 20 °C; 20°C; 20°C(68°F); 68 °F
• Density: 1.005; 1.005 g/mL at 25 °C(lit.); 1.01
• Refractive Index: 1.434; 1.4340; n20/D 1.434; n20/D 1.434(lit.)

Safety Information

• Storage Warning: Highly Flammable
• European Hazard Symbols: Flammable (F)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11
• Safety Statements: 23-24/25; 26-37-60
• TSCA Listed: 否
• 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

Product Information

• Purity: ≥98.0% (GC); 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C4H7NO

DETAILS

Sigma Aldrich - 137448

Packaging
5, 100 g in glass bottle