CAS No.69399-79-7,3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chloride Suppliers

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Basic Information

Molecular Structure:
CAS No.:	69399-79-7
Name:	3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chloride

Formula:	C₁₁H₆Cl₂FNO₂
Molecular Weight:	274.079
Synonyms:	3-(2-Chloro-6-fluorophenyl)-5-methylisoxazol-4-oylchloride;3-(6-Fluoro-2-chlorophenyl)-5-methylisoxazol-4-carbonyl chloride;
EINECS:	273-987-0
Density:	1.445 g/cm³
Melting Point:	48 °C
Boiling Point:	368.3 °C at 760 mmHg
Flash Point:	176.5 °C
Solubility:	68.42mg/L at 25℃
Appearance:	white to yellow crystal powder
Hazard Symbols:	C
Risk Codes:	34
Safety:	26-/36/37/39-45-20
PSA:	43.10000
LogP:	3.82150

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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