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CAS No.: | 513-88-2 |
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Name: | 1,1-Dichloroacetone |
Article Data: | 59 |
Molecular Structure: | |
Formula: | C3H4Cl2O |
Molecular Weight: | 126.97 |
Synonyms: | 1,1-Dichloro-2-propanone;1,1-Dichloroacetone;1,1-Dichloropropanone;Dichloromethyl methyl ketone;NSC42725;a,a-Dichloroacetone;1,1-dichloropropan-2-one;2-propanone, 1,1-dichloro-; |
EINECS: | 208-175-7 |
Density: | 1.291 g/cm3 |
Boiling Point: | 117.3 °C at 760 mmHg |
Flash Point: | 24.4 °C |
Appearance: | clear colourless to yellow liquid |
Hazard Symbols: | Xn |
Risk Codes: | 10-22 |
Safety: | 16 |
Transport Information: | UN 1992 |
PSA: | 17.07000 |
LogP: | 1.37910 |
DOT Classification: 3; Label: Flammable Liquid
The 1,1-Dichloropropanone, with the CAS registry number 513-88-2 and EINECS registry number 208-175-7, has the systematic name of 1,1-dichloropropan-2-one. And the molecular formula of this chemical is C3H4Cl2O. With the appearance of clear colourless to yellow liquid, this flammable chemical is harmful if swallowed, and should be kept away from sources of ignition.
The physical properties of 1,1-Dichloropropanone are as following: (1)ACD/LogP: 1.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.36; (4)ACD/LogD (pH 7.4): 1.36 ; (5)#H bond acceptors: 1; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 17.07 Å2; (9)Index of Refraction: 1.434; (10)Molar Refractivity: 25.63 cm3; (11)Molar Volume: 98.3 cm3; (12)Polarizability: 10.16×10-24cm3; (13)Surface Tension: 30.3 dyne/cm; (14)Density: 1.291 g/cm3; (15)Flash Point: 24.4 °C; (16)Enthalpy of Vaporization: 35.56 kJ/mol; (17)Boiling Point: 117.3 °C at 760 mmHg; (18)Vapour Pressure: 17.5 mmHg at 25°C.
Uses of 1,1-Dichloropropanone: It can react with (3-ethoxy-prop-2-ynyl)-trimethyl-silane to produce 4-chloro-3-methyl-2-methylene-but-3-enoic acid ethyl ester. This reaction will need reagent TiCl4, and the solvent CH2Cl2. And the yield is about 57%.
You can still convert the following datas into molecular structure:
(1)SMILES: ClC(Cl)C(C)=O
(2)InChI: InChI=1/C3H4Cl2O/c1-2(6)3(4)5/h3H,1H3
(3)InChIKey: CSVFWMMPUJDVKH-UHFFFAOYAM
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | oral | 250mg/kg (250mg/kg) | EHP, Environmental Health Perspectives. Vol. 69, Pg. 203, 1986. |