CAS No.42003-39-4,CHLOROMETHYLSILATRANE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	42003-39-4
Name:	CHLOROMETHYLSILATRANE
Article Data:	10

Formula:	C₇H₁₄ClNO₃Si
Molecular Weight:	223.732
Synonyms:	Mival;2,8,9-Trioxa-5-aza-1-silabicyclo[3.3.3]- undecane,1-(chloromethyl)-;2,8,9-Trioxa-5-aza-1-silabicyclo(3.3.3)undecane, 1-(chloromethyl)-;Silimin;1-(Chloromethyl)silatrane;Chloromethylsilatrane;1-(Chloromethyl)-2,8,9-trioxa-5-aza-1-silabicyclo(3.3.3)undecane;
EINECS:	255-621-1
Density:	1.24 g/cm³
Melting Point:	221 °C
Boiling Point:	263.1 °C at 760 mmHg
Flash Point:	112.9 °C
PSA:	30.93000
LogP:	0.43850

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Specification

The 5-(Chloromethyl)-4,6,11-trioxa-1-aza-5-silabicyclo[3.3.3]undecane, with the CAS registry number 42003-39-4, is also known as 2,8,9-Trioxa-5-aza-1-silabicyclo(3.3.3)undecane, 1-(chloromethyl)-. Its EINECS number is 255-621-1. This chemical's molecular formula is C₇H₁₄ClNO₃Si and molecular weight is 223.73. What's more, its systematic name is 1-(chloromethyl)-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane. Its classification code is Drug/Therapeutic Agent.

Physical properties of 5-(Chloromethyl)-4,6,11-trioxa-1-aza-5-silabicyclo[3.3.3]undecane are: (1)ACD/LogP: 0.24; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 30.93 Å²; (7)Index of Refraction: 1.501; (8)Molar Refractivity: 53.06 cm³; (9)Molar Volume: 179.8 cm³; (10)Polarizability: 21.03×10^-24 cm³; (11)Surface Tension: 35 dyne/cm; (12)Density: 1.24 g/cm³; (13)Flash Point: 112.9 °C; (14)Enthalpy of Vaporization: 50.09 kJ/mol; (15)Boiling Point: 263.1 °C at 760 mmHg; (16)Vapour Pressure: 0.0105 mmHg at 25°C.

Preparation: this chemical can be prepared by 2,2',2''-azanetriyl-tris-ethanol and chloromethyl-triethoxy-silane at the temperature of 0 °C. This reaction will need solvent xylene with the reaction time of 2 hours. The yield is about 80%.

5-(chloromethyl)-4,6,11-trioxa-1-aza-5-silabicyclo[3_3_3]undecane can be prepared by 2,2',2''-azanetriyl-tris-ethanol and chloromethyl-triethoxy-silane

Uses of 5-(Chloromethyl)-4,6,11-trioxa-1-aza-5-silabicyclo[3.3.3]undecane: it can be used to produce 1-(tetrahydrofuroxyl)-2-carba-3-oxahomosilatrane by heating. It will need reagent Na and solvent dioxane with the reaction time of 2 hours. The yield is about 62.9%.

4-hydroxy-butyraldehyde cyclohemiacetal and 5-(chloromethyl)-4,6,11-trioxa-1-aza-5-silabicyclo[3_3_3]undecane can be used to produce 1-(tetrahydrofuroxyl)-2-carba-3-oxahomosilatrane.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: ClC[Si]12OCCN(CCO1)CCO2
(2)InChI: InChI=1/C7H14ClNO3Si/c8-7-13-10-4-1-9(2-5-11-13)3-6-12-13/h1-7H2
(3)InChIKey: METVSRFIOHSNJX-UHFFFAOYAR

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rabbit	LD50	intraperitoneal	3gm/kg (3000mg/kg)		German Offenlegungsschrift Patent Document. Vol. #2530255,