Product Name

  • Name

    2-{[4-chloro-3-(trifluoromethyl)phenyl]amino}-N,N-diethyl-2-oxoethanaminium chloride

  • EINECS
  • CAS No. 77966-52-0
  • Density
  • Solubility
  • Melting Point
  • Formula C13H16ClF3N2O•ClH
  • Boiling Point 385.8°C at 760 mmHg
  • Molecular Weight 345.22
  • Flash Point 187.2°C
  • Transport Information
  • Appearance
  • Safety Poison by intraperitoneal route. Moderately toxic by subcutaneous route. A severe eye irritant. See also FLUORIDES. When heated to decomposition it emits very toxic fumes of Cl−, F−, and NOx.
  • Risk Codes
  • Molecular Structure Molecular Structure of 77966-52-0 (2-{[4-chloro-3-(trifluoromethyl)phenyl]amino}-N,N-diethyl-2-oxoethanaminium chloride)
  • Hazard Symbols
  • Synonyms
  • PSA
  • LogP

m-Acetotoluidide, 4'-chloro-2-(diethylamino)-alpha,alpha,alpha-trifluoro-, hydrochloride Chemical Properties

IUPAC Name: [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-diethylazanium chloride 
Molecular Formula: C13H17Cl2F3N2O  
Molecular Weight: 345.188090 g/mol 
Canonical SMILES: CC[NH+](CC)CC(=O)NC1=CC(=C(C=C1)Cl)C(F)(F)F.[Cl-]
InChI: InChI=1/C13H16ClF3N2O.ClH/c1-3-19(4-2)8-12(20)18-9-5-6-11(14)10(7-9)13(15,16)17;/h5-7H,3-4,8H2,1-2H3,(H,18,20);1H 
H-Bond Donor: 2
H-Bond Acceptor: 5
Rotatable Bond Count: 5
Tautomer Count: 2
Exact Mass: 344.067003
MonoIsotopic Mass: 344.067003
Topological Polar Surface Area: 33.5
Heavy Atom Count: 21
Complexity: 321 
Classification Code: Drug / Therapeutic Agent, Skin / Eye Irritant
Flash Point: 187.2 °C
Enthalpy of Vaporization: 63.47 kJ/mol
Boiling Point: 385.8 °C at 760 mmHg
Vapour Pressure of m-Acetotoluidide, 4'-chloro-2-(diethylamino)-alpha,alpha,alpha-trifluoro-, hydrochloride   (CAS NO.77966-52-0): 3.7E-06 mmHg at 25 °C

m-Acetotoluidide, 4'-chloro-2-(diethylamino)-alpha,alpha,alpha-trifluoro-, hydrochloride Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Source
mouse LD50 subcutaneous 1175mg/kg (1175mg/kg) Arzneimittel-Forschung. Drug Research. Vol. 8, Pg. 270, 1958.
rat LD50 intraperitoneal 300mg/kg (300mg/kg) Arzneimittel-Forschung. Drug Research. Vol. 8, Pg. 270, 1958.

m-Acetotoluidide, 4'-chloro-2-(diethylamino)-alpha,alpha,alpha-trifluoro-, hydrochloride Safety Profile

Poison by intraperitoneal route. Moderately toxic by subcutaneous route. A severe eye irritant. See also FLUORIDES. When heated to decomposition m-Acetotoluidide, 4'-chloro-2-(diethylamino)-alpha,alpha,alpha-trifluoro-, hydrochloride   (CAS NO.77966-52-0) emits very toxic fumes of Cl−, F−, and NOx.

m-Acetotoluidide, 4'-chloro-2-(diethylamino)-alpha,alpha,alpha-trifluoro-, hydrochloride Specification

  m-Acetotoluidide, 4'-chloro-2-(diethylamino)-alpha,alpha,alpha-trifluoro-, hydrochloride (CAS NO.77966-52-0) can be called 4'-Chloro-2-(diethylamino)-3'-trifluoromethylacetanilide,hydrochloride ; Acetanilide, 4'-chloro-2-(diethylamino)-3'-trifluoromethyl-, hydrochloride .

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