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1,1-Dichloropropanone

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Name

1,1-Dichloropropanone

EINECS 208-175-7
CAS No. 513-88-2 Density 1.291 g/cm3
PSA 17.07000 LogP 1.37910
Solubility N/A Melting Point N/A
Formula C3H4Cl2O Boiling Point 117.3 °C at 760 mmHg
Molecular Weight 126.97 Flash Point 24.4 °C
Transport Information UN 1992 Appearance clear colourless to yellow liquid
Safety 16 Risk Codes 10-22
Molecular Structure Molecular Structure of 513-88-2 (1,1-Dichloroacetone) Hazard Symbols HarmfulXn
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-;

Article Data 59

1,1-Dichloropropanone Standards and Recommendations

DOT Classification:  3; Label: Flammable Liquid

1,1-Dichloropropanone Specification

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%.

1,1-Dichloropropanone can react with (3-ethoxy-prop-2-ynyl)-trimethyl-silane to produce 4-chloro-3-methyl-2-methylene-but-3-enoic acid ethyl ester

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.

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