CAS No.513-88-2,1,1-Dichloroacetone Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	513-88-2
Name:	1,1-Dichloroacetone
Article Data:	59

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

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Standards and Recommendations

DOT Classification: 3; Label: Flammable Liquid

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.