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3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chloride

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Name

3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chloride

EINECS 273-987-0
CAS No. 69399-79-7 Density 1.445 g/cm3
PSA 43.10000 LogP 3.82150
Solubility 68.42mg/L at 25℃ Melting Point 48 °C
Formula C11H6Cl2FNO2 Boiling Point 368.3 °C at 760 mmHg
Molecular Weight 274.079 Flash Point 176.5 °C
Transport Information N/A Appearance white to yellow crystal powder
Safety 26-/36/37/39-45-20 Risk Codes 34
Molecular Structure Molecular Structure of 69399-79-7 (3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chloride) Hazard Symbols CorrosiveC
Synonyms

3-(2-Chloro-6-fluorophenyl)-5-methylisoxazol-4-oylchloride;3-(6-Fluoro-2-chlorophenyl)-5-methylisoxazol-4-carbonyl chloride;

 

3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chloride Specification

The CAS registry number of 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chloride is 69399-79-7. In addition, the molecular formula is C11H6Cl2FNO2 and the molecular weight is 274.08. What's more, it is a kind of white to yellow crystal powder and should be stored in a cool and dry place.

Physical properties about this chemical are: (1)ACD/LogP: 2.13; (2)ACD/LogD (pH 5.5): 2.13; (3)ACD/LogD (pH 7.4): 2.13; (4)ACD/BCF (pH 5.5): 24.31; (5)ACD/BCF (pH 7.4): 24.31; (6)ACD/KOC (pH 5.5): 341.63; (7)ACD/KOC (pH 7.4): 341.63; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 43.1 Å2; (11)Index of Refraction: 1.558; (12)Molar Refractivity: 61.19 cm3; (13)Molar Volume: 189.5 cm3; (14)Polarizability: 24.25 ×10-24cm3; (15)Surface Tension: 45.8 dyne/cm; (16)Density: 1.445 g/cm3; (17)Flash Point: 176.5 °C; (18)Enthalpy of Vaporization: 61.49 kJ/mol; (19)Boiling Point: 368.3 °C at 760 mmHg; (20)Vapour Pressure: 1.29E-05 mmHg at 25°C.

Uses of 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chloride: it can react with (3-amino-phenyl)-acetic acid methyl ester to get (3-{[3-(2-chloro-6-fluoro-phenyl)-5-methyl-isoxazole-4-carbonyl]-amino}-phenyl)-acetic acid methyl ester. This reaction will need reagents pyridine and DMAP, and solvent CH2Cl2. The reaction time is 3 hours at reaction temperature of 25 °C. The yield is about 94%.

3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chloride can react with (3-amino-phenyl)-acetic acid methyl ester to get (3-{[3-(2-chloro-6-fluoro-phenyl)-5-methyl-isoxazole-4-carbonyl]-amino}-phenyl)-acetic acid methyl ester

When you are using this chemical, please be cautious about it as the following:
This chemical can cause burns. During using it, wear suitable protective clothing, gloves and eye/face protection. And you can not eat or drink. 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.).

You can still convert the following datas into molecular structure:
(1)SMILES: ClC(=O)c2c(onc2c1c(Cl)cccc1F)C
(2)Std.InChI: InChI=1S/C11H6Cl2FNO2/c1-5-8(11(13)16)10(15-17-5)9-6(12)3-2-4-7(9)14/h2-4H,1H3
(3)Std.InChIKey: XJCUKCOLGJDGGN-UHFFFAOYSA-N

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