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Basic Information
CAS No.: 1768-31-6
Name: pentachloroacetone
Article Data: 28
Molecular Structure:
Molecular Structure of 1768-31-6 (pentachloroacetone)
Formula: C3H Cl5 O
Molecular Weight: 230.305
Synonyms: 2-Propanone,pentachloro- (6CI,7CI); 1,1,1,3,3-Pentachloro-2-propanone;1,1,1,3,3-Pentachloropropanone; Pentachloro-2-propanone; Pentachloroacetone
Density: 1.737g/cm3
Melting Point: 1.1°C
Boiling Point: 192.2°Cat760mmHg
Flash Point: 74.4°C
Safety: Poison by inhalation and ingestion. Mutation data reported. When heated to decomposition it emits toxic fumes of Cl−. See also CHLORINATED HYDROCARBONS, ALIPHATIC.
PSA: 17.07000
LogP: 2.72940
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Chemistry

Product Name: 1,1,1,3,3-Pentachloroacetone (CAS NO.1768-31-6)


Molecular Formula: C3HCl5O
Molecular Weight: 230.30444g/mol
Mol File: 1768-31-6.mol
EINECS: 217-188-7
Boiling point: 192.2 °C at 760 mmHg
Flash Point: 74.4 °C
Density: 1.737 g/cm3
Surface Tension: 43.9 dyne/cm
Enthalpy of Vaporization: 42.84 kJ/mol
Vapour Pressure: 0.494 mmHg at 25°C
XLogP3-AA: 3.1
H-Bond Donor: 0
H-Bond Acceptor: 1
Structure Descriptors of 1,1,1,3,3-Pentachloroacetone (CAS NO.1768-31-6):
  IUPAC Name: 1,1,1,3,3-pentachloropropan-2-one
  Canonical SMILES: C(C(=O)C(Cl)(Cl)Cl)(Cl)Cl
  InChI: InChI=1S/C3HCl5O/c4-2(5)1(9)3(6,7)8/h2H 
  InChIKey: RVSIFWBAGVMQKT-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

mmo-sat 300 µL/plate

     ENMUDM    Environmental Mutagenesis. 7 (1985),163.
2.    

mrc-smc 100 µL/L

     MUREAV    Mutation Research. 155 (1985),53.
3.    

orl-rat LD50:200 mg/kg

     85GMAT    Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure Izmerov, N.F., et al.,Moscow, USSR.: Centre of International Projects, GKNT,1982,96.
4.    

ihl-mus LC50:450 mg/m3/2H

     85GMAT    Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure Izmerov, N.F., et al.,Moscow, USSR.: Centre of International Projects, GKNT,1982,96.

Safety Profile

Poison by inhalation and ingestion. Mutation data reported. When heated to decomposition it emits toxic fumes of Cl−. See also CHLORINATED HYDROCARBONS, ALIPHATIC.

Specification

 1,1,1,3,3-Pentachloroacetone , its CAS NO. is 1768-31-6, the synonyms are 4-01-00-03222 (Beilstein Handbook Reference) ; BRN 1766425 ; CCRIS 7472 ; 2-Propanone, 1,1,1,3,3-pentachloro- ; Pentachloroacetone ; Pentachloropropanone .