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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. |