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55112-89-5

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Basic Information
CAS No.: 55112-89-5
Name: TL-513 hydrochloride
Article Data: 3
Molecular Structure:
Molecular Structure of 55112-89-5 (TL-513 hydrochloride)
Formula: C8H17Cl2N•ClH
Molecular Weight: 234.62
Synonyms: Butyl-bis-(2-chlor-aethyl)-amin,Hydrochlorid;n,n-bis(2-chloroethyl)butan-1-amine hydrochloride(1:1);N,N-Bis(2-chloroethyl)butylamine hydrochloride;butyl-bis-(2-chloro-ethyl)-amine,hydrochloride;Butylamine,N,N-bis(2-chloroethyl)-,hydrochloride;Diethylamine,2,2'-dichloro-N-butyl-,hydrochloride;TL 513 hydrochloride;Butyl-bis-(2-chlor-aethyl)-ammonium-chlorid;Diethylamine,N-butyl-2,2'-dichloro-,hydrochloride;n-Butyl-bis(2-chloroethylamine) hydrochloride;
Boiling Point: 182.1°C at 760 mmHg
Flash Point: 63.9°C
Safety: Poison by intraperitoneal and subcutaneous routes. When heated to decomposition it emits very toxic fumes of NOx and HCl.
PSA: 3.24000
LogP: 3.36810
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Chemistry

IUPAC Name: N,N-bis(2-Chloroethyl)butan-1-amine hydrochloride
Synonyms of N,N-bis(2-Chloroethyl)butylamine hydrochloride (CAS NO.55112-89-5): Butyl-bis(beta-chloroethyl)amine hydrochloride ; Diethylamine, 2,2'-dichloro-N-butyl-, hydrochloride ; Diethylamine, N-butyl-2,2'-dichloro-, hydrochloride ; TL 513 hydrochloride ; n-Butyl-bis(2-chloroethylamine) hydrochloride ; 1-Butanamine, N,N-bis(2-chloroethyl)-, hydrochloride (9CI) ; Butylamine, N,N-bis(2-chloroethyl)-, hydrochloride
InChI: InChI=1/C8H17Cl2N.ClH/c1-2-3-6-11(7-4-9)8-5-10;/h2-8H2,1H3;1H
InChIKey: DNGSHNXJZOYVGI-UHFFFAOYAL
Std. InChI: InChI=1S/C8H17Cl2N.ClH/c1-2-3-6-11(7-4-9)8-5-10;/h2-8H2,1H3;1H
Std. InChIKey: DNGSHNXJZOYVGI-UHFFFAOYSA-N
CAS NO: 55112-89-5
Molecular Formula: C8H18Cl3N
Molecular Weight: 234.5942
Molecular Structure :
H bond acceptors: 1
H bond donors: 0
Freely Rotating Bonds: 7
Polar Surface Area: 3.24Å2
Flash Point: 63.9 °C
Enthalpy of Vaporization: 41.84 kJ/mol
Boiling Point: 182.1 °C at 760 mmHg
Vapour Pressure: 0.824 mmHg at 25°C

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 4890ug/kg (4.89mg/kg) BLOOD: CHANGES IN BONE MARROW NOT INCLUDED ABOVE

BLOOD: OTHER CHANGES		 Cancer Vol. 2, Pg. 1055, 1949.
mouse LD50 subcutaneous 2mg/kg (2mg/kg)   National Technical Information Service. Vol. PB158-507

Safety Profile

Poison by intraperitoneal and subcutaneous routes. When N,N-bis(2-Chloroethyl)butylamine hydrochloride (CAS NO.55112-89-5) is heated to decomposition ,it emits very toxic fumes of NOx and HCl.