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CAS No.: | 78-71-7 |
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Name: | 3,3-Dichloromethyloxolane |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C5H8Cl2O |
Molecular Weight: | 155.024 |
Synonyms: | 3,3-Bis(chloromethyl)-1-oxacyclobutane;3,3-Bis(chloromethyl)oxacyclobutane;NSC 650608; |
EINECS: | 201-136-5 |
Density: | 1.236 g/cm3 |
Boiling Point: | 208.9 °C at 760 mmHg |
Flash Point: | 115.8 °C |
Hazard Symbols: | T+ |
Risk Codes: | 22-26-36/37/38 |
Safety: | 23-26-36/37/39-45 |
PSA: | 9.23000 |
LogP: | 1.48060 |
Conditions | Yield |
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With potassium hydroxide In ethanol for 72h; Heating / reflux; | 80% |
With potassium hydroxide In ethanol for 0.5h; Reflux; | 74% |
With potassium hydroxide |
acetic acid-(3-chloro-2,2-bis-chloromethyl-propyl ester)
3,3-bis(chloromethyl)oxetane
Conditions | Yield |
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With potassium hydroxide; benzene | |
With alkaline solution |
Conditions | Yield |
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Multi-step reaction with 2 steps 1: SOCl2, pyridine / 14 h / Heating 2: KOH / ethanol / 5 h / Heating View Scheme |
Conditions | Yield |
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Multi-step reaction with 2 steps 1: concentrated aqueous hydrochloric acid / 185 °C 2: ethanolic KOH-solution View Scheme | |
Multi-step reaction with 2 steps 1: water; hydrochloric acid / 185 °C 2: ethanolic KOH-solution View Scheme | |
Multi-step reaction with 2 steps 1: pyridine; thionyl chloride 2: ethanolic NaOH-solution View Scheme | |
Multi-step reaction with 2 steps 1: pyridine; thionyl chloride / 22 h / 65 - 130 °C 2: potassium hydroxide / ethanol / 0.5 h / Reflux View Scheme |
3,3-bis(chloromethyl)oxetane
3,3-bis(azidomethyl)-oxetane
Conditions | Yield |
---|---|
With sodium hydroxide; tetrabutylammomium bromide In water | 99.5% |
With sodium azide In N,N-dimethyl-formamide at 90 - 100℃; for 2h; | 76% |
With sodium azide In N,N-dimethyl-formamide at 90 - 100℃; for 2h; | 76% |
With sodium azide In dimethyl sulfoxide at 65℃; |
3,3-bis(chloromethyl)oxetane
trimethylsilyl bromide
2,2-Bis-3-bromo-1-trimethylsiloxypropane
Conditions | Yield |
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at 100℃; for 2h; | 93% |
3,3-bis(chloromethyl)oxetane
5,5-bis(chloromethyl)-1,3-dioxane
Conditions | Yield |
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With sulfuric acid In toluene at 100℃; for 4.5h; | 84% |
Conditions | Yield |
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In methanol at 80℃; for 240h; | 82% |
Conditions | Yield |
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With 1,8-diazabicyclo[5.4.0]undec-7-ene In N,N-dimethyl-formamide at 80℃; for 18h; | 82% |
Conditions | Yield |
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With sodium hydroxide; tetra(n-butyl)ammonium hydrogensulfate at 70℃; for 10h; | A 80% B 16% |
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The 3,3-Bis(chloromethyl)oxetane, with the CAS registry number 78-71-7, is also known as Oxetane, 3,3-bis-(chloromethyl). Its EINECS registry number is 201-136-5. This chemical's molecular formula is C5H8Cl2O and molecular weight is 155.02. Its systematic name is called 3,3-bis(chloromethyl)oxetane.
Physical properties of 3,3-Bis(chloromethyl)oxetane: (1)ACD/LogP: 0.85; (2)ACD/LogD (pH 5.5): 0.85; (3)ACD/LogD (pH 7.4): 0.85; (4)ACD/BCF (pH 5.5): 2.61; (5)ACD/BCF (pH 7.4): 2.61; (6)ACD/KOC (pH 5.5): 69.2; (7)ACD/KOC (pH 7.4): 69.2; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.461; (11)Molar Refractivity: 34.43 cm3; (12)Molar Volume: 125.3 cm3; (13)Surface Tension: 39.7 dyne/cm; (14)Density: 1.236 g/cm3; (15)Flash Point: 115.8 °C; (16)Enthalpy of Vaporization: 42.7 kJ/mol; (17)Boiling Point: 208.9 °C at 760 mmHg; (18)Vapour Pressure: 0.301 mmHg at 25°C.
Uses of 3,3-Bis(chloromethyl)oxetane: it can be used to produce 3,3-bis-iodomethyl-oxetane. This reaction will need solvent butanone and sodium iodide.
When you are using this chemical, please be cautious about it as the following:
This chemical that at very low levels can cause damage to health. It is harmful if swallowed. It is very toxic by inhalation. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: ClCC1(CCl)COC1
(2)InChI: InChI=1/C5H8Cl2O/c6-1-5(2-7)3-8-4-5/h1-4H2
(3)InChIKey: CXURGFRDGROIKG-UHFFFAOYAZ
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
cat | LC | inhalation | > 250mg/m3/1H (250mg/m3) | SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: FOOD INTAKE (ANIMAL) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 8(7), Pg. 31, 1964. |
mouse | LC50 | inhalation | 200mg/m3/2H (200mg/m3) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 8(7), Pg. 31, 1964. | |
mouse | LD50 | oral | 300mg/kg (300mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Farmakologiya i Toksikologiya Vol. 5, Pg. 157, 1970. |
mouse | LD50 | unreported | 545mg/kg (545mg/kg) | Russian Pharmacology and Toxicology Vol. 48, Pg. 67, 1985. | |
rat | LD50 | oral | 600mg/kg (600mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Farmakologiya i Toksikologiya Vol. 5, Pg. 157, 1970. |