Oxetane, 3-(chloromethyl)-3-methyl- supplier

Name
2-(CHLOROMETHYL)-2-METHYL-1,3-EPOXYPROPANE
EINECS
CAS No. 822-48-0
Article Data4
CAS DataBase
Density 1.068 g/cm³
Solubility
Melting Point 138 °C
Formula C₅H₉ClO
Boiling Point 140 °C at 760 mmHg
Molecular Weight 120.579
Flash Point 42.9 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2-(Chloromethyl)-1,3-epoxy-2-methylpropane;3-Chloromethyl-3-methyloxetane;Oxteane, 3-chloromethyl-3-methyl-;5-17-01-00085 (Beilstein Handbook Reference);3-(chloromethyl)-3-methyl-oxetane;
PSA 9.23000
LogP 1.26170

Oxetane, 3-(chloromethyl)-3-methyl- Specification

The Oxetane, 3-(chloromethyl)-3-methyl- is na organic compound with the formula C₅H₉ClO. The IUPAC name of this chemical is 3-(chloromethyl)-3-methyloxetane. With the CAS registry number 822-48-0, it is also named as 2-(Chloromethyl)-1,3-epoxy-2-methylpropane. The product's categories are Oxetanes; Simple 4-Membered Ring Compounds.

The other characteristics of Oxetane, 3-(chloromethyl)-3-methyl- can be summarized as: (1)ACD/LogP: 0.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.75; (4)ACD/LogD (pH 7.4): 0.75; (5)ACD/BCF (pH 5.5): 2.18; (6)ACD/BCF (pH 7.4): 2.18; (7)ACD/KOC (pH 5.5): 60.87; (8)ACD/KOC (pH 7.4): 60.87; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 9.23 Å²; (13)Index of Refraction: 1.437; (14)Molar Refractivity: 29.59 cm³; (15)Molar Volume: 112.8 cm³; (16)Surface Tension: 33.3 dyne/cm; (17)Enthalpy of Vaporization: 36.16 kJ/mol; (18)Vapour Pressure: 7.82 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 120.034193; (21)MonoIsotopic Mass: 120.034193; (22)Topological Polar Surface Area: 9.2; (23)Heavy Atom Count: 7; (24)Complexity: 68.5.

People can use the following data to convert to the molecule structure.
1. SMILES:ClCC1(C)COC1
2. InChI:InChI=1/C5H9ClO/c1-5(2-6)3-7-4-5/h2-4H2,1H3
3. InChIKey:MCZYEFODKAZWIH-UHFFFAOYAU

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	700mg/kg (700mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Farmakologiya i Toksikologiya Vol. 5, Pg. 157, 1970.
mouse	LD50	unreported	520mg/kg (520mg/kg)		Russian Pharmacology and Toxicology Vol. 48, Pg. 67, 1985.
rat	LD50	oral	1120mg/kg (1120mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Farmakologiya i Toksikologiya Vol. 5, Pg. 157, 1970.

Product Name

2-(CHLOROMETHYL)-2-METHYL-1,3-EPOXYPROPANE

Oxetane, 3-(chloromethyl)-3-methyl- Specification

Related Products

Hot Products