2-(4,5-dihydro-1,3-oxazol-2-yl)propan-1-ol

• ChemBase ID: 139147
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: CC(CO)C1=NCCO1
• Canonical SMILES: OCC(C1=NCCO1)C
• InChI: InChI=1S/C6H11NO2/c1-5(4-8)6-7-2-3-9-6/h5,8H,2-4H2,1H3
• InChIKey: SWYMJLYPXAXHBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dihydro-1,3-oxazol-2-yl)propan-1-ol
• IUPAC Traditional name: 2-(4,5-dihydro-1,3-oxazol-2-yl)propan-1-ol
• Synonyms: 2-[1-(Hydroxymethyl)ethyl]-4,5-dihydrooxazole; 2-[1-(Hydroxymethyl)ethyl] oxazoline; 2-[1-(羟甲基)乙基]唑啉

Database IDs

• CAS Number: 13670-31-0
• MDL Number: MFCD03427228
• PubChem SID: 162233395; 24879879
• PubChem CID: 114555

CALCULATED PROPERTIES

• Acid pKa: 15.304009
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.093795136
• LogD (pH = 7.4): -0.0830929
• Log P: -0.08295472
• Molar Refractivity: 33.6426 cm^3
• Polarizability: 13.1224985 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 188.6 °F; 87 °C
• Density: 1.1240 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4800(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Empirical Formula (Hill Notation): C6H11NO2

DETAILS

Sigma Aldrich - 560618

Application
Precursor to 2-Isopropenyl-2-oxazoline (IPO)