1-(morpholin-4-yl)prop-2-en-1-one

• ChemBase ID: 145408
• Molecular Formular: C7H11NO2
• Molecular Mass: 141.16774
• Monoisotopic Mass: 141.0789786
• SMILES: C=CC(=O)N1CCOCC1
• Canonical SMILES: C=CC(=O)N1CCOCC1
• InChI: InChI=1S/C7H11NO2/c1-2-7(9)8-3-5-10-6-4-8/h2H,1,3-6H2
• InChIKey: XLPJNCYCZORXHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(morpholin-4-yl)prop-2-en-1-one
• IUPAC Traditional name: 1-(morpholin-4-yl)prop-2-en-1-one
• Synonyms: 4-Acryloylmorpholine; 1-Morpholinoprop-2-en-1-one; 4-丙烯酰吗啉

Database IDs

• CAS Number: 5117-12-4
• EC Number: 418-140-1
• MDL Number: MFCD00047413
• Beilstein Number: 119302
• PubChem SID: 24868398; 162239614
• PubChem CID: 98723

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.04514414
• LogD (pH = 7.4): -0.04514365
• Log P: -0.04514364
• Molar Refractivity: 37.9815 cm^3
• Polarizability: 14.573137 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -35 °C(lit.); -8°C
• Boiling Point: 158°C/50mm
• Flash Point: 113 °C; 127°C(260°F); 235.4 °F
• Density: 1.120; 1.122 g/mL at 25 °C(lit.)
• Refractive Index: 1.5090; n20/D 1.512(lit.)

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-41-43-48/22
• Safety Statements: 23-26-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317-H318-H373; H302-H317-H318-H331
• GHS Precautionary statements: P260-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P280-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
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%; 98+%, stab. with 4-methoxyphenol
• Contains: 1,000 ppm monomethyl ether hydroquinone as inhibitor
• Empirical Formula (Hill Notation): C7H11NO2

DETAILS

Sigma Aldrich - 448273

Packaging
50, 250 mL in poly bottle