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CAS No.: | 921-03-9 |
---|---|
Name: | 1,1,3-Trichloroacetone |
Article Data: | 26 |
Molecular Structure: | |
Formula: | C3H3Cl3O |
Molecular Weight: | 161.415 |
Synonyms: | 1,1,3-Trichloro-2-propanone;a,a',a'-Trichloroacetone;1,1,3-TCA; |
EINECS: | 213-063-6 |
Density: | 1.471 g/cm3 |
Melting Point: | 9-11 °C(lit.) |
Boiling Point: | 170.714 °C at 760 mmHg |
Flash Point: | 63.447 °C |
Appearance: | colorless liquid |
Hazard Symbols: | T+,N |
Risk Codes: | 25-26-34-50/53 |
Safety: | 26-36/37/39-45-60-61 |
Transport Information: | UN 3390 6.1/PG 1 |
PSA: | 17.07000 |
LogP: | 1.59800 |
Conditions | Yield |
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Stage #1: acetone With 2-isopropylaniline for 1h; Reflux; Stage #2: With chlorine; sodium hydroxide at 60℃; under 3000.3 Torr; pH=8; Reagent/catalyst; Temperature; pH-value; | 85% |
Stage #1: acetone With 4,4'-bipyridine; chlorine In chlorobenzene at 20 - 30℃; for 2h; Stage #2: With 7,7',8,8'-tetracyanoquinodimethane In chlorobenzene at 50 - 60℃; for 5h; Reagent/catalyst; | 83.2% |
With chlorine at 30℃; Temperature; | 48.1% |
With nickel dichloride at 70℃; bei der Chlorierung; |
Conditions | Yield |
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With methyllithium; lithium bromide In tetrahydrofuran; diethyl ether at -78℃; for 0.333333h; | 50% |
1) tetrahydrofuran, diethyl ether, -78 deg C, 10 min, 2) water; Yield given. Multistep reaction; |
diazomethane
dichloroacethyl chloride
diethyl ether
1,1,3-trichloroacetone
Conditions | Yield |
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at -10℃; bei der Behandlung des Reaktionsprodukts mit aether. HCl; |
Conditions | Yield |
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With diethyl ether Behandeln des Reaktionsgemisches mit aether.HCl bei -10grad; |
Conditions | Yield |
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With chlorine at 30 - 40℃; | |
With chlorine at 40℃; under 750.075 Torr; for 10h; Product distribution / selectivity; |
Conditions | Yield |
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With chlorine at 100℃; Irradiation.mit UV-Licht; |
Conditions | Yield |
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With chlorine Irradiation; |
Conditions | Yield |
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With ruthenium(IV) oxide; sodium chloride In water; ethyl acetate at 5℃; Product distribution; other organic solvents; | A 1 % Chromat. B 62 % Chromat. |
pentachloroacetone
(methyloxycarbonylmethyl)triphenylphosphonium bromide
A
1,1,3-trichloroacetone
B
methyl 3-(dichloromethyl)-4,4-dichlorocrotonate
Conditions | Yield |
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With triethylamine Product distribution; Mechanism; multistep reaction: 1.) THF, 24 h, room t., 2.) THF, 24 h reactions with var. chlorinated propanones under var. conditions; |
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The 1,1,3-Trichloroacetone, with the CAS registry number 921-03-9, is also known as 1,1,3-Trichloro-2-propanone. Its EINECS number is 213-063-6. This chemical's molecular formula is C3H3Cl3O and molecular weight is 161.41. What's more, its systematic name is 1,1,3-Trichloroacetone. Its classification code is Mutation data. This chemical is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides, heat and fire. It is used as a raw material of vitamin BC. This chemical can be prepared by chlorination with Acetone.
Physical properties of 1,1,3-Trichloroacetone are: (1)ACD/LogP: 2.513; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.51; (4)ACD/LogD (pH 7.4): 2.51; (5)ACD/BCF (pH 5.5): 47.84; (6)ACD/BCF (pH 7.4): 47.84; (7)ACD/KOC (pH 5.5): 554.60; (8)ACD/KOC (pH 7.4): 554.60; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.467; (14)Molar Refractivity: 30.483 cm3; (15)Molar Volume: 109.706 cm3; (16)Polarizability: 12.085×10-24cm3; (17)Surface Tension: 36.3 dyne/cm; (18)Density: 1.471 g/cm3; (19)Flash Point: 63.447 °C; (20)Enthalpy of Vaporization: 40.711 kJ/mol; (21)Boiling Point: 170.714 °C at 760 mmHg; (22)Vapour Pressure: 1.4 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical is toxic if swallowed and it is very toxic by inhalation. It can cause burns. This chemical is very toxic to aquatic organisms as it may cause long-term adverse effects in the aquatic environment. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you must seek medical advice immediately (show the label where possible). This material and its container must be disposed of as hazardous waste. This chemical should be avoided releasing to the environment, and you need to efer to special instructions/safety data sheet.
You can still convert the following datas into molecular structure:
(1)SMILES: CCC(C(=O)c1ccccc1)NC.Cl
(2)Std. InChI: InChI=1S/C11H15NO.ClH/c1-3-10(12-2)11(13)9-7-5-4-6-8-9;/h4-8,10,12H,3H2,1-2H3;1H
(3)Std. InChIKey: WJQBARDMJLAIJX-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LC50 | inhalation | 360mg/m3/2H (360mg/m3) | "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 113, 1982. | |
rat | LC50 | inhalation | 390mg/m3/2H (390mg/m3) | "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 113, 1982. |