CAS No.25629-50-9,3-(2-Chlorophenyl)-5-methylisoxazole-4-carbonyl chloride Suppliers

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Basic Information

Molecular Structure:
CAS No.:	25629-50-9
Name:	3-(2-Chlorophenyl)-5-methylisoxazole-4-carbonyl chloride
Article Data:	11

Formula:	C₁₁H₇Cl₂NO₂
Molecular Weight:	256.088
Synonyms:	4-Isoxazolecarbonylchloride, 3-(o-chlorophenyl)-5-methyl- (7CI,8CI);NSC 81237;3-(o-Chlorophenyl)-5-methyl-4-isoxazole carbonylchloride;3-(2-Chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride;
EINECS:	247-137-4
Density:	1.381 g/cm³
Melting Point:	41-42 °C
Boiling Point:	381.7 °C at 760 mmHg
Flash Point:	184.6 °C
Solubility:	128.2mg/L at 25℃
Appearance:	Cream solid
Hazard Symbols:	R34:Causes burns.;
Risk Codes:	34
Safety:	26-36/37/39-45
PSA:	43.10000
LogP:	3.68240

Synthetic route

: 23598-72-3
3-(2-chlorophenyl)-5-methyl-4-isoxazolecarboxylic acid

: 25629-50-9
3-(2-chlorophenyl)-5-methylisoxazole-4-carbonyl chloride

Conditions

Conditions	Yield
With phosphorus pentachloride at 45℃; for 1h;	93%
With thionyl chloride
With thionyl chloride; sodium hydrogencarbonate In ice-water; dichloromethane; water

: 3717-28-0
2-chloro benzaldehyde oxime

: 25629-50-9
3-(2-chlorophenyl)-5-methylisoxazole-4-carbonyl chloride

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: Cl2 2: (i) Na, MeOH, (ii) /BRN= 2502600/ 3: aq. KOH / ethanol 4: SOCl2 View Scheme
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 / 20 °C 2: triethylamine / dichloromethane / 20 °C 3: potassium hydroxide / water; ethanol / 20 °C 4: thionyl chloride / Reflux View Scheme

: 4357-94-2
methyl 3-(2'-chlorophenyl)-5-methylisoxazole-4-carboxylate

: 25629-50-9
3-(2-chlorophenyl)-5-methylisoxazole-4-carbonyl chloride

Conditions

Conditions	Yield
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

: 29568-74-9
2-chloro-N-hydroxybenzimidoyl chloride

: 25629-50-9
3-(2-chlorophenyl)-5-methylisoxazole-4-carbonyl chloride

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: (i) Na, MeOH, (ii) /BRN= 2502600/ 2: aq. KOH / ethanol 3: SOCl2 View Scheme
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 / 20 °C 2: potassium hydroxide / water; ethanol / 20 °C 3: thionyl chloride / Reflux View Scheme

: 89-98-5
2-chloro-benzaldehyde

: 25629-50-9
3-(2-chlorophenyl)-5-methylisoxazole-4-carbonyl chloride

Conditions

Conditions	Yield
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 carbonate / 20 °C 2: N-chloro-succinimide / N,N-dimethyl-formamide / 20 °C 3: triethylamine / dichloromethane / 20 °C 4: potassium hydroxide / water; ethanol / 20 °C 5: thionyl chloride / Reflux View Scheme

: 83817-50-9
ethyl 3-(2-chlorophenyl)-5-methylisoxazole-4-carboxylate

: 25629-50-9
3-(2-chlorophenyl)-5-methylisoxazole-4-carbonyl chloride

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: potassium hydroxide / water; ethanol / 20 °C 2: thionyl chloride / Reflux View Scheme

: 23204-38-8
3-amino-naphthalene-1,8-dicarboxylic acid-anhydride

: 25629-50-9
3-(2-chlorophenyl)-5-methylisoxazole-4-carbonyl chloride

: 1420467-57-7
C23H13ClN2O5

Conditions

Conditions	Yield
With pyridine In diethyl ether at 60 - 80℃;	98%

: 118-92-3
anthranilic acid

: 25629-50-9
3-(2-chlorophenyl)-5-methylisoxazole-4-carbonyl chloride

: 2-(3-(2-chlorophenyl)-5-methylisoxazole-4-carboxamido)benzoic acid

Conditions

Conditions	Yield
With triethylamine In tetrahydrofuran at 20℃; for 2h;	94%

: 25629-50-9
3-(2-chlorophenyl)-5-methylisoxazole-4-carbonyl chloride

: 53013-51-7
3-(2-chlorophenyl)-5-methylisoxazole-4-carboxamide

Conditions

Conditions	Yield
With ammonia at 100℃; for 1h; Sealed tube;	93%
With ammonium hydroxide In acetone

: 140-75-0
para-fluorobenzylamine

: 25629-50-9
3-(2-chlorophenyl)-5-methylisoxazole-4-carbonyl chloride

: C18H14ClFN2O2

Conditions

Conditions	Yield
With triethylamine In dichloromethane at 20℃; for 1h; Cooling with ice;	93%

Raw Materials

89-98-5

Downstream Products

642-78-4

61-72-3

1197300-24-5

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Specification

The 4-Isoxazolecarbonylchloride, 3-(2-chlorophenyl)-5-methyl-, with the CAS registry number 25629-50-9, is also known as 3-(2-Chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride. It belongs to the product categories of Oxazole & Isoxazole; Aromatics; Heterocycles. Its EINECS number is 247-137-4. This chemical's molecular formula is C₁₁H₇Cl₂NO₂ and molecular weight is 256.08. What's more, its systematic name is 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride. The product should be sealed and stored in containers with dry inert gas which are placed in cool and dry places. Moreover, it should be protected from oxides, water and bases. It is used as an intermediate for the semi-synthetic penicillin and cloxacillin.

Physical properties of 4-Isoxazolecarbonylchloride, 3-(2-chlorophenyl)-5-methyl- are: (1)ACD/LogP: 2.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.06; (4)ACD/LogD (pH 7.4): 2.06; (5)ACD/BCF (pH 5.5): 21.72; (6)ACD/BCF (pH 7.4): 21.72; (7)ACD/KOC (pH 5.5): 315.13; (8)ACD/KOC (pH 7.4): 315.13; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 43.1 Å²; (13)Index of Refraction: 1.574; (14)Molar Refractivity: 61.19 cm³; (15)Molar Volume: 185.3 cm³; (16)Polarizability: 24.26×10^-24cm³; (17)Surface Tension: 47.2 dyne/cm; (18)Density: 1.381 g/cm³; (19)Flash Point: 184.6 °C; (20)Enthalpy of Vaporization: 63 kJ/mol; (21)Boiling Point: 381.7 °C at 760 mmHg; (22)Vapour Pressure: 4.99E-06 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-Chlorobenzaldehyde and Hydroxylamine hydrochloride in alkaline condition, then chloridizing with chlorine and hydrolyzing with ethyl acetoacetate ethyl-3-oxo-butanoate and finally chloridizing with phosphorus(V) chloride, then the product is prepared.

Uses of 4-Isoxazolecarbonylchloride, 3-(2-chlorophenyl)-5-methyl-: it can be used to produce 1-[3-(2-chloro-phenyl)-5-methyl-isoxazol-4-yl]-but-3-en-1-one at the ambient temperature. It will need reagent indium and solvent dimethylformamide with the reaction time of 3 hours. The yield is about 68%.

4-Isoxazolecarbonylchloride, 3-(2-chlorophenyl)-5-methyl- can be used to produce 1-[3-(2-chloro-phenyl)-5-methyl-isoxazol-4-yl]-but-3-en-1-one at the ambient temperature

When you are using this chemical, please be cautious about it as the following:
This chemical can cause burns. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you must seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: ClC(=O)c2c(onc2c1c(Cl)cccc1)C
(2)Std. InChI: InChI=1S/C11H7Cl2NO2/c1-6-9(11(13)15)10(14-16-6)7-4-2-3-5-8(7)12/h2-5H,1H3
(3)Std. InChIKey: BPDBLWKFVXHGFT-UHFFFAOYSA-N