CAS No.35842-61-6,3-(Chloromethyl)-3-(iodomethyl)oxetane Suppliers

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Basic Information

Molecular Structure:
CAS No.:	35842-61-6
Name:	3-(Chloromethyl)-3-(iodomethyl)oxetane
Article Data:	2

Formula:	C₅H₈ClIO
Molecular Weight:	246.4739
Synonyms:	Oxetane, 3-(chloromethyl)-3-(iodomethyl)-;
Density:	1.856 g/cm³
Boiling Point:	252.7 °C at 760 mmHg
Flash Point:	106.6 °C
PSA:	9.23000
LogP:	1.67680

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Specification

The Oxetane, 3-(chloromethyl)-3-(iodomethyl)- is an organi c compound with the formula C₅H₈ClIO. The IUPAC name of this chemical is 3-(chloromethyl)-3-(iodomethyl)oxetane and the CAS registry number is 35842-61-6. The classification code is Drug / Therapeutic Agent.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.47; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 9.23 Å²; (7)Index of Refraction: 1.553; (8)Molar Refractivity: 42.55 cm³; (9)Molar Volume: 132.7 cm³; (10)Polarizability: 16.86×10^-24 cm³; (11)Surface Tension: 48.3 dyne/cm; (12)Enthalpy of Vaporization: 47.02 kJ/mol; (13)Vapour Pressure: 0.0304 mmHg at 25°C; (14)Rotatable Bond Count: 2; (15)Exact Mass: 245.930836; (16)MonoIsotopic Mass: 245.930836; (17)Topological Polar Surface Area: 9.2; (18)Heavy Atom Count: 8; (19)Complexity: 82.5.

Preparation of Oxetane, 3-(chloromethyl)-3-(iodomethyl)-: It can be obtained by 3,3-bis-chloromethyl-oxetane. This reaction needs reagent NaI and solvent acetone by heating. The reaction time is 6 hours. The yield is 52%.

Uses of Oxetane, 3-(chloromethyl)-3-(iodomethyl)-: It can react with formaldehyde to get 5-iodomethyl-5-chloromethyl-1,3-dioxane. This reaction needs reagent conc. H₂SO₄ and solvent dioxane by heating. The reaction time is 5 hours. The yield is 83%.

People can use the following data to convert to the molecule structure.
1. SMILES:ICC1(CCl)COC1
2. InChI:InChI=1/C5H8ClIO/c6-1-5(2-7)3-8-4-5/h1-4H2
3. InChIKey:AAHVBCSCIJYASL-UHFFFAOYAU

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	unreported	1gm/kg (1000mg/kg)		Russian Pharmacology and Toxicology Vol. 48, Pg. 67, 1985.