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1,3-Dichloroacetone

ChemSpider ID: 21106513
Molecular Formula: C₃H₄Cl₂O
Average mass: 126.969002 Da
Monoisotopic mass: 125.963997 Da
Systematic name

1,3-Dichloroacetone
SMILES and InChIs

SMILES:

ClCC(=O)CCl Copied

Std. InChI:

InChI=1S/C3H4Cl2O/c4-1-3(6)2-5/h1-2H2 Copied

Std. InChIKey:

SUNMBRGCANLOEG-UHFFFAOYSA-N Copied
Cite this record
CSID:21106513, http://www.chemspider.com/Chemical-Structure.21106513.html (accessed 18:04, May 20, 2013) Copied

Names and Identifiers

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Data supplied by datasources and users.

Experimental Physico-chemical Properties

Experimental Melting Point:

43 °C Tokyo Chemical Industry Ltd

43 deg C (43 °C) (Indofine [08-2018])

40-44 deg C (40-44 °C) Alfa Aesar

43-45 deg C (43-45 °C) Alfa Aesar

Experimental Boiling Point:

173 deg C (173 °C) Alfa Aesar

172-173 deg C (172-173 °C) Alfa Aesar

Experimental LogP:

1.293 Vitas-M

Experimental Flash Point:

89 deg C (89 °C) Alfa Aesar

95 deg C (95 °C) Alfa Aesar

Experimental Refraction Index:

1.44 Alfa Aesar

1.44 Alfa Aesar

Predicted Physico-chemical Properties

Predicted Melting Point:

43 °C Tokyo Chemical Industry Ltd

43 deg C (43 °C) Tokyo Chemical Industry Ltd

Miscellaneous

Safety:

DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar

DANGER: POISON, severe eye, skin and lung irritant Alfa Aesar

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	1.293	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.29	ACD/LogD (pH 7.4):	1.29
ACD/BCF (pH 5.5):	5.66	ACD/BCF (pH 7.4):	5.66
ACD/KOC (pH 5.5):	120.39	ACD/KOC (pH 7.4):	120.39
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	17.07 Å²
Index of Refraction:	1.437	Molar Refractivity:	25.676 cm³
Molar Volume:	97.945 cm³	Polarizability:	10.179 10^-24cm³
Surface Tension:	32.2770004272461 dyne/cm	Density:	1.296 g/cm³
Flash Point:	52.552 °C	Enthalpy of Vaporization:	40.936 kJ/mol
Boiling Point:	172.999 °C at 760 mmHg	Vapour Pressure:	1.29499995708466 mmHg at 25°C

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1,3-Dichloroacetone

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1,3-Dichloroacetone

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