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| CAS No.: | 55-51-6 |
|---|---|
| Name: | N,N-BIS(2-CHLOROETHYL)BENZENEMETHANAMINE |
| Molecular Structure: | |
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| Formula: | C11H15Cl2N |
| Molecular Weight: | 232.153 |
| Synonyms: | Benzylamine,N,N-bis(2-chloroethyl)- (6CI,7CI,8CI);Benzylbis(2-chloroethyl)amine;Bis(2-chloroethyl)benzylamine;N,N-Bis(2-chloroethyl)benzylamine;N-Benzyl-N,N-bis(2-chloroethyl)amine;N-Benzylnormechlorethamine; |
| Density: | 1.15 g/cm3 |
| Melting Point: | 148-150 °C |
| Boiling Point: | 242.6 °C at 760 mmHg |
| Flash Point: | 100.5 °C |
| PSA: | 3.24000 |
| LogP: | 2.96620 |
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- Total:36 Page 1 of 1 1
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Specification
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%.
benzenemethanamine.jpg)
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:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LDLo | subcutaneous | 80mg/kg (80mg/kg) | National Defense Research Committee, Office of Scientific Research and Development, Progress Report.Vol. No.9-4-1-9, Pg. 1943, | |
| rat | LD50 | unreported | 10mg/kg (10mg/kg) | Pharmaceutical Bulletin. Vol. 1, Pg. 297, 1953. |