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CAS No.: | 3240-94-6 |
---|---|
Name: | 4-(2-Chloroethyl)morpholine |
Article Data: | 37 |
Molecular Structure: | |
Formula: | C6H12ClNO |
Molecular Weight: | 149.62 |
Synonyms: | 1-Chloro-2-morpholinoethane;1-Morpholino-2-chloroethane;2-(4-Morpholinyl)ethyl chloride;2-Morpholino-1-chloroethane;2-Morpholinoethyl chloride;4-(2-Chloroethyl)morpholine;Morpholinoethyl chloride;N-(2-Chloroethyl)morpholine;N-(Chloroethyl)morpholine;b-Chloroethylmorpholine;b-Morpholinoethyl chloride; |
EINECS: | 221-810-2 |
Density: | 1.088 g/cm3 |
Boiling Point: | 202.8 °C at 760 mmHg |
Flash Point: | 76.4 °C |
PSA: | 12.47000 |
LogP: | 1.29730 |
Conditions | Yield |
---|---|
With thionyl chloride In toluene at 0℃; for 10h; Reflux; | 89% |
With thionyl chloride; N,N-dimethyl-formamide In dichloromethane at 0 - 40℃; | 74% |
With thionyl chloride In dichloromethane at 0 - 40℃; | 43.85% |
Conditions | Yield |
---|---|
With potassium carbonate In water | 84% |
With potassium carbonate In water | 69% |
With potassium hydroxide In water | 59% |
morpholine
1,2-dichloro-ethane
A
N-(2-chlorethyl)morpholine
B
1,2-dimorpholylethane
Conditions | Yield |
---|---|
With N-benzyl-N,N,N-triethylammonium chloride; sodium hydroxide In water at 70 - 80℃; for 2.5h; | A 30% B 22% |
Conditions | Yield |
---|---|
With potassium carbonate In acetonitrile at 20℃; | 20% |
With potassium carbonate In acetonitrile at 20℃; |
diazomethane
N-(chloromethyl)morpholine
N-(2-chlorethyl)morpholine
Conditions | Yield |
---|---|
With sodium tris(acetoxy)borohydride; acetic acid In dichloromethane; water for 2h; Ambient temperature; |
N-(2-chlorethyl)morpholine
Conditions | Yield |
---|---|
With thionyl chloride; chloroform | |
With thionyl chloride; benzene | |
With tetrachloromethane; thionyl chloride |
A
N-(2-chlorethyl)morpholine
B
2-morpholinoethyl-5-(3-methoxy-4-fluoromethoxyphenyl)-6-ethyl-3,6-dihydro-1,3,4-thiadiazin-2-one
Conditions | Yield |
---|---|
Stage #1: morpholine; 2-bromoethanol With triethylamine In toluene at 80℃; for 4h; Stage #2: With thionyl chloride In dichloromethane at 0 - 80℃; for 2h; | |
Stage #1: morpholine; 2-bromoethanol With potassium carbonate In acetonitrile at 75℃; for 16h; Stage #2: With thionyl chloride; 1,2-dichloro-ethane In 1,2-dichloro-ethane at 80℃; for 16h; |
N-(2-chlorethyl)morpholine
5-amino-2-methoxyphenol
4-methoxy-3-(2-morpholinoethoxy)aniline
Conditions | Yield |
---|---|
In pyridine; DMF (N,N-dimethyl-formamide) at 20 - 60℃; | 100% |
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The IUPAC name of this chemical is 4-(2-chloroethyl)morpholine. With the CAS registry number 3240-94-6 and EINECS 221-810-2, it is also named as 2-(4-Morpholinyl)ethyl chloride. The classification codes are Drug / Therapeutic Agent; Mutation data; TSCA Flag P [A commenced PMN (Premanufacture Notice) substance]. This chemical is highly toxic. When heated to decomposition it emits toxic fumes of Cl− and NOx. So the storage environment should be well-ventilated, low-temperature and dry. Keep 4-(2-Chloroethyl)morpholine separate from raw materials of food.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.93; (4)ACD/LogD (pH 7.4): 0.19; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.1; (8)ACD/KOC (pH 7.4): 28.02; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.461; (13)Molar Refractivity: 37.79 cm3; (14)Molar Volume: 137.5 cm3; (15)Polarizability: 14.98×10-24 cm3; (16)Surface Tension: 31.6 dyne/cm; (17)Enthalpy of Vaporization: 43.9 kJ/mol; (18)Vapour Pressure: 0.288 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Exact Mass: 149.060742; (21)MonoIsotopic Mass: 149.060742; (22)Topological Polar Surface Area: 12.5; (23)Heavy Atom Count: 9; (24)Complexity: 73.5.
Uses of 4-(2-Chloroethyl)morpholine: It can react with 2-morpholin-4-yl-ethanol to get 4,4'-(3-oxa-pentane-1,5-diyl)-bis-morpholine. This reaction needs reagent 50percent NaOH, catalytic agent Adogen 464 and solvent tetrahydrofuran by heating. The reaction time is 6 hours. The yield is 84%.
People can use the following data to convert to the molecule structure.
1. SMILES:ClCCN1CCOCC1
2. InChI:InChI=1/C6H12ClNO/c7-1-2-8-3-5-9-6-4-8/h1-6H2
3. InChIKey:ZAPMTSHEXFEPSD-UHFFFAOYAJ
The following are the toxicity data which has been tested.
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LCLo | inhalation | 370mg/m3/10M (370mg/m3) | National Defense Research Committee, Office of Scientific Research and Development, Progress Report.Vol. NDCrc-132, Pg. NOV1942, | |
rat | LD50 | unreported | 70mg/kg (70mg/kg) | Pharmaceutical Bulletin. Vol. 1, Pg. 297, 1953. |