2-(prop-1-en-2-yl)-4,5-dihydro-1,3-oxazole

• ChemBase ID: 139140
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: CC(=C)C1=NCCO1
• Canonical SMILES: CC(=C)C1=NCCO1
• InChI: InChI=1S/C6H9NO/c1-5(2)6-7-3-4-8-6/h1,3-4H2,2H3
• InChIKey: LPIQIQPLUVLISR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(prop-1-en-2-yl)-4,5-dihydro-1,3-oxazole
• IUPAC Traditional name: 2-(prop-1-en-2-yl)-4,5-dihydro-1,3-oxazole
• Synonyms: 2-Isopropenyl-2-oxazoline; 2-异丙烯基-2-噁唑啉

Database IDs

• CAS Number: 10471-78-0
• MDL Number: MFCD03427229
• PubChem SID: 162233389; 24879880
• PubChem CID: 82651

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2640319
• LogD (pH = 7.4): 1.338435
• Log P: 1.3394711
• Molar Refractivity: 31.6713 cm^3
• Polarizability: 12.229329 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -47 °C(lit.)
• Boiling Point: 147 °C(lit.)
• Flash Point: 118.4 °F; 48 °C
• Density: 1.06 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.478(lit.)
• Viscosity: 0.993 cP(25 °C)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 3384
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 10-23-36/37/38
• Safety Statements: 26-36-45
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H315-H319-H331-H335
• GHS Precautionary statements: P261-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3384 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99%
• Contains: 1000 ppm phenothiazine as inhibitor
• Empirical Formula (Hill Notation): C6H9NO

DETAILS

Sigma Aldrich - 560626

General description
Soluble in water and organic solvents
Packaging
5, 25 g in glass bottle