EPA Genetic Toxicology Program.

The N,N-Bis(2-chloroethyl)benzenemethanamine, with the CAS registry number 55-51-6, has the systematic name of N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine. It is a kind of flammable chemical, and combustion will liberate toxic nitrogen oxides and chloride smoke, therefore, while dealing with it, you should be cautious. The molecular formula of this chemical is C₁₁H₁₅Cl₂N.

The physical properties of N,N-Bis(2-chloroethyl)benzenemethanamine are as followings: (1)ACD/LogP: 2.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.89; (4)ACD/LogD (pH 7.4): 2.91; (5)ACD/BCF (pH 5.5): 92.36; (6)ACD/BCF (pH 7.4): 96.43; (7)ACD/KOC (pH 5.5): 877.25; (8)ACD/KOC (pH 7.4): 915.89; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 3.24 Å²; (13)Index of Refraction: 1.538; (14)Molar Refractivity: 63.12 cm³; (15)Molar Volume: 201.7 cm³; (16)Polarizability: 25.02×10^-24cm³; (17)Surface Tension: 39.4 dyne/cm; (18)Density: 1.15 g/cm³; (19)Flash Point: 100.5 °C; (20)Enthalpy of Vaporization: 47.96 kJ/mol; (21)Boiling Point: 242.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0336 mmHg at 25°C.

Uses of N,N-Bis(2-chloroethyl)benzenemethanamine: It can react with phenylacetonitrile to produce 1-benzyl-4-phenyl-piperidine-4-carbonitrile. This reaction will need reagent 50% NaOH, catalyst hexadecyltributylphosphonium bromide, and the solvent H₂O. The reaction time is 1 hour with temperature of 100°C, and the yield is about 87%.

You can still convert the following datas into molecular structure:
(1)SMILES: ClCCN(CCCl)Cc1ccccc1
(2)InChI: InChI=1/C11H15Cl2N/c12-6-8-14(9-7-13)10-11-4-2-1-3-5-11/h1-5H,6-10H2
(3)InChIKey: VLWJKVNMRMHPCC-UHFFFAOYAB

The toxicity data is as follows: