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11111-49-2

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Basic Information
CAS No.: 11111-49-2
Name: (E)-2,3-dichloro-1,1,1,4,4,4-hexafluoro-but-2-ene
Molecular Structure:
Molecular Structure of 11111-49-2 ((E)-2,3-dichloro-1,1,1,4,4,4-hexafluoro-but-2-ene)
Formula: C4 H2 Cl2 F6
Molecular Weight: 0
Synonyms: Hexafluorodichlorobutene
Density: 1.625g/cm3
Boiling Point: 68.5°Cat760mmHg
Flash Point: 3.2°C
Safety: A poison by inhalation. When heated to decomposition it emits very toxic fumes of Cl− and F−.
PSA: 0.00000
LogP: 0.00000
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Chemistry

Product Name: Hexafluorodichlorobutene (CAS NO.11111-49-2)


Molecular Formula: C4Cl2F6
Molecular Weight: 232.9392g/mol
Mol File: 11111-49-2.mol
Boiling point: 77 °C at 760 mmHg
Flash Point: 5.5 °C
Density: 1.625 g/cm3
Surface Tension: 17.9 dyne/cm
Enthalpy of Vaporization: 30.48 kJ/mol
Vapour Pressure: 109 mmHg at 25°C
XLogP3-AA: 3.5
H-Bond Donor: 0
H-Bond Acceptor: 6
Structure Descriptors of Hexafluorodichlorobutene (CAS NO.11111-49-2):
  IUPAC Name: (E)-2,3-dichloro-1,1,1,4,4,4-hexafluorobut-2-ene
  Canonical SMILES: C(=C(C(F)(F)F)Cl)(C(F)(F)F)Cl
  Isomeric SMILES: C(=C(/C(F)(F)F)\Cl)(\C(F)(F)F)/Cl
  InChI: InChI=1S/C4Cl2F6/c5-1(3(7,8)9)2(6)4(10,11)12/b2-1+ 
  InChIKey: XDIDQEGAKCWQQP-OWOJBTEDSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LC50 inhalation 182ppm/4H (182ppm) LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES		 Fluoride Abstracts. Vol. 5, Pg. 4, 1972.
monkey LC50 inhalation 54ppm/3H (54ppm) LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES		 Fluoride Abstracts. Vol. 5, Pg. 4, 1972.
mouse LC50 inhalation 26ppm/4H (26ppm) LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES		 Fluoride Abstracts. Vol. 5, Pg. 4, 1972.
rabbit LCLo inhalation 500ppm/1H (500ppm) LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA Fluoride Abstracts. Vol. 5, Pg. 4, 1972.
rat LC50 inhalation 16ppm/4H (16ppm) LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES		 Fluoride Abstracts. Vol. 5, Pg. 4, 1972.

Safety Profile

A poison by inhalation. When heated to decomposition it emits very toxic fumes of Cl− and F−.

Specification

 Hexafluorodichlorobutene , its CAS NO. is 11111-49-2, the synonyms are HFCB ; Butene, dichlorohexafluoro- .