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31391-27-2

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Basic Information
CAS No.: 31391-27-2
Name: 1,1,2,3,4-pentachlorobutane
Molecular Structure:
Molecular Structure of 31391-27-2 (1,1,2,3,4-pentachlorobutane)
Formula: C4H5 Cl5
Molecular Weight: 230.34
Density: 1.509g/cm3
Boiling Point: 230°C at 760 mmHg
Flash Point: 101.7°C
Safety: Moderately toxic by ingestion. When heated to decomposition it emits toxic fumes of Cl−. See also CHLORINATED HYDROCARBONS, ALIPHATIC.
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Chemistry

Product Name: Pentachlorobutane (CAS NO.31391-27-2)


Molecular Formula: C4H5Cl5
Molecular Weight: 230.34g/mol
Mol File: 31391-27-2.mol
Boiling point: 230 °C at 760 mmHg
Flash Point: 101.7 °C
Density: 1.509 g/cm3
Surface Tension: 36.7 dyne/cm
Enthalpy of Vaporization: 44.77 kJ/mol
Vapour Pressure: 0.102 mmHg at 25°C
XLogP3-AA: 3.5
H-Bond Donor: 0
H-Bond Acceptor: 0
Structure Descriptors of Pentachlorobutane (CAS NO.31391-27-2):
  IUPAC Name: 1,1,2,3,4-pentachlorobutane 
  Canonical SMILES: C(C(C(C(Cl)Cl)Cl)Cl)Cl
  InChI: InChI=1S/C4H5Cl5/c5-1-2(6)3(7)4(8)9/h2-4H,1H2 
  InChIKey: AGCPZMJBXSCWQY-UHFFFAOYSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 oral 1400mg/kg (1400mg/kg)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 28(2), Pg. 9, 1963.
mouse LD50 oral 2500mg/kg (2500mg/kg)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 28(2), Pg. 9, 1963.

Safety Profile

Moderately toxic by ingestion. When heated to decomposition it emits toxic fumes of Cl−. See also CHLORINATED HYDROCARBONS, ALIPHATIC.

Specification

 Pentachlorobutane , its CAS NO. is 31391-27-2, the synonyms are PCB1 ; Butane, pentachloro- .