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Carbamic acid,N,N-bis(2-chloroethyl)-, 1,1-dimethylethyl ester (118753-70-1)

Identification
Name:Carbamic acid,N,N-bis(2-chloroethyl)-, 1,1-dimethylethyl ester
Synonyms:Carbamicacid, bis(2-chloroethyl)-, 1,1-dimethylethyl ester (9CI);Bis(2-chloroethyl)-N-(tert-butoxycarbonyl)amine;Bis(2-chloroethyl)-tert-butoxycarbonylamine;Bis(2-chloroethyl)carbamic acid1,1-dimethylethyl ester;Bis(2-chloroethyl)carbamic acid tert-butyl ester;Bis-(2-chloroethyl)carbamic acid tert-butyl ester;N,N-Bis(2-chloroethyl)carbamicacid tert-butyl ester;N-(tert-Butyloxycarbonyl)-N,N-bis(2-chloroethyl)amine;N-Boc-N,N-bis(2-chloroethyl)amine;N-Bocbis(2-chloroethyl)amine;N-tert-Butoxycarbonyl-N,N-bis(2-chloroethyl)amine;tert-ButylN,N-bis(2-chloroethyl)carbamate;tert-Butyl bis(2-chloroethyl)carbamate;
CAS:118753-70-1
Molecular Formula: C9H17Cl2NO2
Molecular Weight: 242.14
InChI: InChI=1/C9H17Cl2NO2/c1-9(2,3)14-8(13)12(6-4-10)7-5-11/h4-7H2,1-3H3
Molecular Structure: (C9H17Cl2NO2) Carbamicacid, bis(2-chloroethyl)-, 1,1-dimethylethyl ester (9CI);Bis(2-chloroethyl)-N-(tert-butoxyca...
Properties
Flash Point: 129.6°C
Boiling Point: 290.7°Cat760mmHg
Density:1.149g/cm3
Refractive index:1.471
Appearance:White to off-white powder
Specification:

The N-Boc-N,N-bis(2-chloroethyl)amine with cas registry number of 118753-70-1, it belongs to the following product categorie: pharmacetical. Its systematic name is tert-butyl bis(2-chloroethyl)carbamate. And its raw materials are Diethyl ether-->Triethylamine-->Di-tert-butyl dicarbonate-->Bis(2-chloroethyl)amine hydrochloride.

Physical properties about this chemical are: (1)ACD/LogP: 3.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.097; (4)ACD/LogD (pH 7.4): 3.097; (5)ACD/BCF (pH 5.5): 132.955; (6)ACD/BCF (pH 7.4): 132.955; (7)ACD/KOC (pH 5.5): 1152.806; (8)ACD/KOC (pH 7.4): 1152.806; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.471; (14)Molar Refractivity: 58.905 cm3; (15)Molar Volume: 210.649 cm3; (16)Polarizability: 23.352×10-24cm3; (17)Surface Tension: 35.068 dyne/cm; (18)Enthalpy of Vaporization: 53.005 kJ/mol; (19)Vapour Pressure: 0.002 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES:CC(C)(C)OC(=O)N(CCCl)CCCl;
(2)InChI:InChI=1/C9H17Cl2NO2/c1-9(2,3)14-8(13)12(6-4-10)7-5-11/h4-7H2,1-3H3;
(3)InChIKey:FQZLNQAUUMSUHT-UHFFFAOYAR;
(4)Std. InChI:InChI=1S/C9H17Cl2NO2/c1-9(2,3)14-8(13)12(6-4-10)7-5-11/h4-7H2,1-3H3;
(5)Std. InChIKey:FQZLNQAUUMSUHT-UHFFFAOYSA-N.

Flash Point: 129.6°C
Safety Data
 

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