2-chloro-1-(morpholin-4-yl)ethan-1-one

• ChemBase ID: 77601
• Molecular Formular: C6H10ClNO2
• Molecular Mass: 163.6021
• Monoisotopic Mass: 163.04000625
• SMILES: N1(CCOCC1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCOCC1
• InChI: InChI=1S/C6H10ClNO2/c7-5-6(9)8-1-3-10-4-2-8/h1-5H2
• InChIKey: YMQRPXBBBOXHNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(morpholin-4-yl)ethan-1-one
• IUPAC Traditional name: morpholine, 4-(chloroacetyl)-
• Synonyms: 4-(2-Chloroacetyl)morpholine; 2-chloro-1-morpholinoethan-1-one; 2-Chloro-1-(4-morpholinyl)ehanone; 2-Chloro-1-(morpholin-4-yl)ethanone; 2-Chloro-1-morpholino-1-ethanone; NSC 54542; 2-Morpholino-2-oxoethyl chloride; Chloroacetic acid morpholine amide; 2-Chloro-1-(4-morpholinyl)ethanone; 2-Chloro-1-morpholinoethanone; 4-Morpholinylcarbonylmethyl chloride; N-(Chloroacetyl)morpholine; Chloroacetic acid morpholide; Morpholine chloroacetamide; 4-(Chloroacetyl)morpholine; 4-(chloroacetyl)morpholine; 4-(2-氯乙酰基)吗啉; 2-氯-1-(4-吗啉基)乙酮; 2-氯-1-吗啉乙酮; 4-(2-氯乙酰)吗啉; 4-吗啉基羰基甲基氯; N-(氯乙酰)吗啉; 吗啉氯乙酰胺; 2-氯-1-吗琳乙-1-酮

Database IDs

• CAS Number: 1440-61-5
• EC Number: 215-880-3
• MDL Number: MFCD00721939
• PubChem SID: 162042473
• PubChem CID: 74040

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.26409283
• LogD (pH = 7.4): -0.26409283
• Log P: -0.26409283
• Molar Refractivity: 38.087 cm^3
• Polarizability: 14.896365 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 26-30 °C; 27-30°C; 27-30°C
• Flash Point: >110 °C; >230 °F
• Density: 1.257 g/mL at 25 °C
• Refractive Index: n20/D 1.512
• Partition Coefficient: -0.266

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Corrosive (C); Harmful (Xn)
• UN Number: UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 22; 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 95+%; 97%; 97+%
• Empirical Formula (Hill Notation): C6H10ClNO2

DETAILS

Sigma Aldrich - 699357

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - C363700

The chloroacetyl derivatives are microbicides for adhesives, cellulose foams, oil emulsions, cooling water, etc.

REFERENCES

• Stephenson, G.R., et al.: J. Agric. Food Chem., 26, 137 (1978)