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3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carbonyl chloride
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Name

3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carbonyl chloride

 EINECS 224-723-8
CAS No. 4462-55-9 Density 1.472 g/cm3
PSA 43.10000 LogP 4.33580
Solubility 22.98mg/L at 25℃ Melting Point 92 °C
Formula C11H6Cl3NO2 Boiling Point 390.9 °C at 760 mmHg
Molecular Weight 290.533 Flash Point 190.2 °C
Transport Information N/A Appearance Yellow to brown powder
Safety 26-36/37/39-45-36/37/39/45 Risk Codes 34
Molecular Structure Molecular Structure of 4462-55-9 (3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carbonyl chloride) Hazard Symbols CorrosiveC
Synonyms

3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolylcarbonylchloride;

Article Data 11

3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carbonyl chloride Synthetic route

3919-76-4

3-(2,6-dichloro-phenyl)-5-methyl-isoxazole-4-carboxylic acid

4462-55-9

3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolylcarbonyl chloride

Conditions
ConditionsYield
With thionyl chloride; N,N-dimethyl-formamide at 60℃;94%
With phosphorus pentachloride at 45℃; for 1h;84%
With thionyl chloride
83-38-5

2,6-dichlorobenzaldehyde

4462-55-9

3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolylcarbonyl chloride

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: (i) NH2OH, (ii) Cl2, CHCl3, (iii) /BRN= 506727/, MeOH
2: aq. KOH / ethanol
3: SOCl2
View Scheme
Multi-step reaction with 5 steps
1.1: hydroxylamine sulfate / methanol / 0.5 h
1.2: 0.5 h / pH 8 - 9 / Reflux
2.1: chlorine / methanol / 0 - 5 °C
3.1: sodium hydroxide / methanol / 0.5 h / 0 - 5 °C / pH 10
3.2: 2 h / 0 - 20 °C / pH 9
4.1: water; sodium hydroxide / methanol / 1 h / pH 11 - 13 / Reflux
5.1: phosphorus pentachloride / 1 h / 45 °C
View Scheme
Multi-step reaction with 2 steps
1.1: hydroxylamine sulfate / methanol / 1 h / 20 - 40 °C
1.2: 24 h / 0 - 20 °C / pH ~ 9.5 / Inert atmosphere
1.3: pH ~ 7 - 7.5
2.1: phosphorus pentachloride / toluene
View Scheme
Multi-step reaction with 5 steps
1: hydroxylamine hydrochloride; sodium hydroxide / water; ethanol / 0 - 90 °C
2: N-chloro-succinimide / N,N-dimethyl-formamide / 2 h / 20 °C
3: triethylamine / dichloromethane / 0 - 20 °C
4: lithium hydroxide monohydrate; water / ethanol / 50 °C
5: thionyl chloride; N,N-dimethyl-formamide / 60 °C
View Scheme
SPB 06193

SPB 06193

4462-55-9

3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolylcarbonyl chloride

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: aq. KOH / ethanol
2: SOCl2
View Scheme
Multi-step reaction with 2 steps
1: water; sodium hydroxide / methanol / 1 h / pH 11 - 13 / Reflux
2: phosphorus pentachloride / 1 h / 45 °C
View Scheme
Multi-step reaction with 2 steps
1: sodium hydroxide / water; methanol / 3 h
2: thionyl chloride; N,N-dimethyl-formamide / dichloromethane / 40 °C
View Scheme
6579-27-7

2,6-dichlorobenzohydroximoyl chloride

4462-55-9

3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolylcarbonyl chloride

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: sodium hydroxide / methanol / 0.5 h / 0 - 5 °C / pH 10
1.2: 2 h / 0 - 20 °C / pH 9
2.1: water; sodium hydroxide / methanol / 1 h / pH 11 - 13 / Reflux
3.1: phosphorus pentachloride / 1 h / 45 °C
View Scheme
Multi-step reaction with 3 steps
1: triethylamine / dichloromethane / 0 - 20 °C
2: lithium hydroxide monohydrate; water / ethanol / 50 °C
3: thionyl chloride; N,N-dimethyl-formamide / 60 °C
View Scheme
25185-95-9

2,6-dichlorobenzaldoxime

4462-55-9

3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolylcarbonyl chloride

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: chlorine / methanol / 0 - 5 °C
2.1: sodium hydroxide / methanol / 0.5 h / 0 - 5 °C / pH 10
2.2: 2 h / 0 - 20 °C / pH 9
3.1: water; sodium hydroxide / methanol / 1 h / pH 11 - 13 / Reflux
4.1: phosphorus pentachloride / 1 h / 45 °C
View Scheme
Multi-step reaction with 4 steps
1: N-chloro-succinimide / N,N-dimethyl-formamide / 2 h / 20 °C
2: triethylamine / dichloromethane / 0 - 20 °C
3: lithium hydroxide monohydrate; water / ethanol / 50 °C
4: thionyl chloride; N,N-dimethyl-formamide / 60 °C
View Scheme
24248-21-3

ethyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

4462-55-9

3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolylcarbonyl chloride

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: lithium hydroxide monohydrate; water / ethanol / 50 °C
2: thionyl chloride; N,N-dimethyl-formamide / 60 °C
View Scheme
551-16-6

6-Aminopenicillanic Acid

4462-55-9

3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolylcarbonyl chloride

343-55-5

sodium dicloxacillin

Conditions
ConditionsYield
Stage #1: 6-Aminopenicillanic Acid With sodium hydroxide In water at 0 - 5℃; for 0.333333h;
Stage #2: 3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolylcarbonyl chloride In acetone at 5℃; for 1h; pH=7;
Stage #3: With sodium 2-ethylhexanoic acid In isopropyl alcohol at 30℃; for 0.5h; Temperature; Solvent;		80.21%
With ammonium hydroxide In ethyl acetate pH=2 - 8;
107-19-7

propargyl alcohol

4462-55-9

3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolylcarbonyl chloride

661452-05-7

prop-2-ynyl 3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carboxylate

Conditions
ConditionsYield
With triethylamine In dichloromethane at 0 - 20℃; for 2h;79%
937681-62-4

3,4-dihydro-6-t-butyl-2H-1,4-benzoxazine

4462-55-9

3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolylcarbonyl chloride

C23H22Cl2N2O3

Conditions
ConditionsYield
With potassium carbonate In toluene at 40℃; for 0.416667h; Microwave irradiation;70%
4462-55-9

3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolylcarbonyl chloride

71472-58-7

3,4-dihydro-7-methyl-2H-1,4-benzoxazine

C20H16Cl2N2O3

Conditions
ConditionsYield
With potassium carbonate In toluene at 40℃; for 0.416667h; Microwave irradiation;60%

3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carbonyl chloride Chemical Properties

IUPAC Name: 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride 
Empirical Formula: C11H6Cl3NO2
Molecular Weight: 290.5298g/mol
EINECS: 224-723-8 
Structure of 4-Isoxazolecarbonylchloride, 3-(2,6-dichlorophenyl)-5-methyl- (CAS NO.4462-55-9):

Index of Refraction: 1.584
Molar Refractivity: 66.09 cm3
Molar Volume: 197.3 cm3
Polarizability: 26.2×10-24cm3
Surface Tension: 48.9 dyne/cm
Density: 1.472 g/cm3
Flash Point: 190.2 °C
Enthalpy of Vaporization: 64.04 kJ/mol 
Melting Point: 92 °C
Boiling Point: 390.9 °C at 760 mmHg
Vapour Pressure: 2.57E-06 mmHg at 25°C 
Product Categories: Oxazole&Isoxazole 
Canonical SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)Cl
InChI: InChI=1S/C11H6Cl3NO2/c1-5-8(11(14)16)10(15-17-5)9-6(12)3-2-4-7(9)13/h2-4H,1H3
InChIKey: IZQGELJKDARDMZ-UHFFFAOYSA-N

3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carbonyl chloride Safety Profile

Hazard Codes: CorrosiveC
Risk Statements: 34 
R34:Causes burns.
Safety Statements: 26-36/37/39-45-36/37/39/45 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection. 
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
RIDADR: 3261
Hazard Note: Corrosive

3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carbonyl chloride Specification

  4-Isoxazolecarbonylchloride, 3-(2,6-dichlorophenyl)-5-methyl- , its cas register number is 4462-55-9. It also can be called 3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carboxylic acid chloride . 4-Isoxazolecarbonylchloride, 3-(2,6-dichlorophenyl)-5-methyl- (CAS NO.4462-55-9) is a yellow to brown powde which may cause burns.

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