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3-(Chloromethyl)-5-methylisoxazole

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Name

3-(Chloromethyl)-5-methylisoxazole

EINECS N/A
CAS No. 35166-37-1 Density 1.202 g/cm3
PSA 26.03000 LogP 1.72180
Solubility N/A Melting Point N/A
Formula C5H6ClNO Boiling Point 215.1 ºC at 760 mmHg
Molecular Weight 131.562 Flash Point 83.9ºC
Transport Information N/A Appearance N/A
Safety 26-36/37/39-45 Risk Codes 34
Molecular Structure Molecular Structure of 35166-37-1 (3-(Chloromethyl)-5-methylisoxazole) Hazard Symbols IrritantXi, CorrosiveC
Synonyms

(5-Methylisoxazol-3-yl)methylchloride;3-Chloromethyl-5-methylisoxazole;5-Methyl-3-chloromethylisoxazole;

Article Data 8

3-(Chloromethyl)-5-methylisoxazole Specification

The IUPAC name of 3-(Chloromethyl)-5-methylisoxazole is 3-(Chloromethyl)-5-methyl-1,2-oxazole. With the CAS registry number 35166-37-1, it is also named as Isoxazole,3-(chloromethyl)-5-methyl-. The product's categories are oxazole & isoxazole and heterocycle, its molecular formula is C5H6ClNO and its molecular weight is 131.56. 

The other characteristics of 3-(Chloromethyl)-5-methylisoxazole can be summarized as: (1)XLogP3-AA: 1.2; (2)Rotatable Bond Count: 1; (3)Exact Mass: 131.013792; (4)MonoIsotopic Mass: 131.013792; (5)Heavy Atom Count: 8; (6)Complexity: 78.8; (7)ACD/LogP: 0.81; (8)# of Rule of 5 Violations: 0; (9)ACD/LogD (pH 5.5): 0.81; (10)ACD/LogD (pH 7.4): 0.81; (11)ACD/BCF (pH 5.5): 2.42; (12)ACD/BCF (pH 7.4): 2.42; (13)ACD/KOC (pH 5.5): 65.6; (14)ACD/KOC (pH 7.4): 65.6; (15)H bond acceptors: 2; (16)H bond donors: 0; (17)Freely Rotating Bonds: 1; (18)Polar Surface Area: 26.03 Å2; (19)Index of Refraction: 1.482; (20)Molar Refractivity: 31.23 cm3; (21)Molar Volume: 109.4 cm3; (22)Polarizability: 12.38×10-24cm3; (23)Surface Tension: 36.1 dyne/cm; (24)Density: 1.202 g/cm3; (25)Flash Point: 83.9 °C; (26)Enthalpy of Vaporization: 43.31 kJ/mol; (27)Boiling Point: 215.1 °C at 760 mmHg; (28)Vapour Pressure: 0.22 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: 3-(Chloromethyl)-5-methylisoxazole can cause burns. So please wear suitable protective clothing, gloves and eye/face protection when use it. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice, and in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
(1)SMILES:ClCc1noc(c1)C
(2)InChI:InChI=1/C5H6ClNO/c1-4-2-5(3-6)7-8-4/h2H,3H2,1H3
(3)InChIKey:FEXTXBAFBURKGS-UHFFFAOYAH
(4)Std. InChI:InChI=1S/C5H6ClNO/c1-4-2-5(3-6)7-8-4/h2H,3H2,1H3
(5)Std. InChIKey:FEXTXBAFBURKGS-UHFFFAOYSA-N

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