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87-76-3

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Basic Information
CAS No.: 87-76-3
Name: N,N,N-trimethylhexadecan-1-aminium pentachlorophenolate
Molecular Structure:
Molecular Structure of 87-76-3 (N,N,N-trimethylhexadecan-1-aminium pentachlorophenolate)
Formula: C19H42N•C6HCl5O
Molecular Weight: 550.94
Density: g/cm3
Boiling Point: °Cat760mmHg
Flash Point: °C
Safety: Poison by intraperitoneal route. Moderately toxic by ingestion and subcutaneous routes. When heated to decomposition it emits toxic fumes of Cl−, NH3, and NOx. See also CHLOROPHENOLS.
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Chemistry

IUPAC Name: Hexadecyl(trimethyl)azanium; 2,3,4,5,6-pentachlorophenolate
Synonyms of Trimethylcetylammonium penta-chlorophenate (CAS NO.87-76-3) : Hexadecyltrimethylammonium pentachlorophenol ; Trimethylcetylammonium pentachlorophenate ; 1-Hexadecanaminium, N,N,N-trimethyl-, salt with pentachlorophenol (1:1) (9CI) ; Ammonium, hexadecyltrimethyl-, pentachlorophenol ; N,N,N-Trimethyl-1-hexadecanaminium salt with pentachlorophenol (1:1)
InChI:  InChI=1/C19H42N.C6HCl5O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;7-1-2(8)4(10)6(12)5(11)3(1)9/h5-19H2,1-4H3;12H/q+1;/p-1
CAS NO:87-76-3
Molecular Formula:C25H42Cl5NO                                                 
Molecular Weight :549.8721                                                           
Molecular Structure :

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 21mg/kg (21mg/kg)   Drugs in Japan Vol. 6, Pg. 529, 1982.
mouse LD50 oral 594mg/kg (594mg/kg)   Drugs in Japan Vol. 6, Pg. 529, 1982.
mouse LD50 subcutaneous 800mg/kg (800mg/kg)   Drugs in Japan Vol. 6, Pg. 529, 1982.
rat LD50 intraperitoneal 58mg/kg (58mg/kg)   Drugs in Japan Vol. 6, Pg. 529, 1982.
rat LD50 oral 790mg/kg (790mg/kg)   Drugs in Japan Vol. 6, Pg. 529, 1982.
rat LD50 subcutaneous 4130mg/kg (4130mg/kg)   Drugs in Japan Vol. 6, Pg. 529, 1982.

Consensus Reports

Chlorophenol compounds are on the Community Right-To-Know List.

Safety Profile

Poison by intraperitoneal route. Moderately toxic by ingestion and subcutaneous routes. When Trimethylcetylammonium penta-chlorophenate (CAS NO.87-76-3) is heated to decomposition ,it emits toxic fumes of Cl−, NH3, and NOx. See also CHLOROPHENOLS.