[ CAS No. 879542-48-0 ]

Name: 879542-48-0|Methyl 3-chloro-5-formylbenzoate|98%
Brand: Ambeed
SKU: A717362
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Quality Control of [ 879542-48-0 ]

COA NMR CNMR HPLC LC-MS

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Product Details of [ 879542-48-0 ]

CAS No. :	879542-48-0	MDL No. :	MFCD22544335
Formula :	C₉H₇ClO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JUCIYUKIAAFMJA-UHFFFAOYSA-N
M.W :	198.60	Pubchem ID :	72207167
Synonyms :

Safety of [ 879542-48-0 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 879542-48-0 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 879542-48-0 ]

[ 879542-48-0 ] Synthesis Path-Downstream 1~14

1
[ 153203-58-8 ]
[ 879542-48-0 ]

Yield	Reaction Conditions	Operation in experiment
	With manganese(IV) oxide; In ethyl acetate; for 6h;Heating / reflux;	B2. 3-Chloro-δ-formyl-benzoic acid methyl ester; To a solution of 2.70 g (13.5 mmol) 3-Chloro-5-hydroxymethyl-benzoic acid methyl ester in 100 ml ethyl acetate are added 4.91 g manganese dioxide. The mixture is heated to reflux for 6 hours and stirred at room temperature overnight. The suspension is filtered over celite. The solvent is removed from the filtrate at reduced pressure to obtain 2.32 g of the title compound as a brown oil (M+ = 198.0).
	With manganese(IV) oxide; In dichloromethane; at 20 - 45℃; for 33h;	To a solution of 3-chloro-5-hydroxymethyl-benzoic acid methyl ester (CAS 153203-58-8, 2.89 g) in CH2C12 was added manganese (IV) oxide (2.78 g). The mixture was stirred at r.t. for 8 h. Mangenese (IV) oxide (1.39 g) was added and the mixture was stirred at 45 C for 25 h. The solid was filtered- off and washed with CH2CI2. The filtrate was concentrated and the product was purified by chromatography (Si02, cyclohexane/ethyl acetate 1:0 => 4:1) to give 3-chloro-5-formyl-benzoic acid methyl ester (1.38 g) as a colorless solid.

Reference： [1]Patent: WO2006/79645,2006,A1 .Location in patent: Page/Page column 34
[2]Patent: WO2006/27135,2006,A1 .Location in patent: Page/Page column 170

2
[ 879542-48-0 ]
[ 131543-46-9 ]
[ 879542-49-1 ]

Yield	Reaction Conditions	Operation in experiment
	With ammonia; In methanol; water; at 20℃; for 3h;	To a solution of 3-chloro-5-formyl-benzoic acid methyl ester (228 mg) in methanol (3.1 ml) were added 25 % aq. NH3 solution (1.46 ml) and a solution of glyoxal (8.8 N in water, 0.704 ml). The mixture was stirred at r.t. for 3 h. Water was added and the mixture was extracted with ethyl acetate. The organic phase was washed with water and brine, dried, filtered and concentrated. The product was purified by chromatography (Si02, CH2Cl2/MeOH 1:0 => 9:1) to give 3-chloro-5-(lH-imidazol-2-yl)-benzoic acid methyl ester (113 mg) as a light brown solid. MS 237.1 ([M+H]+)

Reference： [1]Patent: WO2006/27135,2006,A1 .Location in patent: Page/Page column 170

3
[ 20330-90-9 ]
[ 879542-48-0 ]

Yield	Reaction Conditions	Operation in experiment
		3-chloro-5-formyl-benzoic acid methyl ester was prepared using <strong>[20330-90-9]dimethyl 5-chloroisophthalate</strong> (Matrix.) as the starting material according to the procedure described by Mitchelotti et al. in U.S. Pat. No. 5,254,584

Reference： [1]Patent: US2007/213341,2007,A1 .Location in patent: Page/Page column 75-76

4
[ 879542-48-0 ]
Z-3-Chloro-5-(6-chloro-2-oxo-1,2-dihydro-indol-3-ylidenemethyl)-benzoic acid methyl ester [ No CAS ]
E-3-chloro-5-(6-chloro-2-oxo-1,2-dihydro-indol-3-ylidenemethyl)-benzoic acid methyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In methanol;	EXAMPLE 92a Preparation of intermediate E/Z-3-Chloro-5-(6-chloro-2-oxo-1,2-dihydro-indol-3-ylidenemethyl)-benzoic acid methyl ester In a manner similar to the method described in example 1a, 6-chlorooxindole (3.2 g, 18 mmol) was reacted with 3-chloro-5-formyl-benzoic acid methyl ester (3.92 g, 18 mmol) and pyrrolidine (1.3 g, 18 mmol) in methanol to give a mixture of E-and Z-3-Chloro-5-(6-chloro-2-oxo-1,2-dihydro-indol-3-ylidenemethyl)-benzoic acid methyl ester as a yellow solid (Yield: 6.1 g, 97%).

Reference： [1]Patent: US2007/213341,2007,A1 .Location in patent: Page/Page column 75-76

5
[ 879542-48-0 ]
[ 4009-98-7 ]
methyl 3-chloro-5-(2-oxoethyl)benzoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
35%		Lithium diisopropylamide (1M solution in n-hexane, 2.32 mL, 2.32 mmol, 1.3 eq) is added dropwise at 0Cto a stirred solution of (methoxymethyl)triphenylphosphonium chloride (800 mg, 2.42 mmol, 1.2 eq) [4009-98-7] in tetrahydrofuran (60 mL). After 1 hour stirring at room temperature a solution of methyl 3-chloro-5-formyl-benzoate (400 mg, 2.01 mmol, 1.0 eq) [879542-48-0] in tetrahydrofuran (60 mL) is added at room temperature to the reaction mixture. After 1 hour stirring at room temperature, a saturated ammonium chloride aqueous solution (30 mL) is added to quench the reaction. The resulting mixture is extracted with ethyl acetate (3 x 50 mL). The combined organic layers are dried over sodium sulfate, filtered and concentrated to give a yellow solid that is dissolved in tetrahydrofuran (2 mL) and a 1 2N hydrochloric acidaqueous solution (0.8 mL). After 1 hour stirring at room temperature, the reaction mixture is extracted with ethyl acetate (3 x 10 mL) and water (10 mL). The combined organic layers are washed with brine (10 mL), dried over sodium sulfate, filtered and concentrated to give a residue that is purified by column chromatography (silica gel; petroleum ether:ethyl acetate, 4:1, v/v) to afford methyl 3-chloro-5-(2- oxoethyl)benzoate as a light yellow solid (150 mg, 35% yield).‘H-NMR (400 MHz, CDC13) ppm: 9.80 (t, J= 1.6 Hz, 1H), 7.98 (s, 1H), 7.81 (s, 1H), 7.43 (s, 1H), 3.94 (s,3H), 7.38 (d,J= 1.6 Hz, 2H).

Reference： [1]Patent: WO2017/42099,2017,A1 .Location in patent: Page/Page column 69; 89

6
[ 879542-48-0 ]
methyl 3-[(E)-3-(2-bromo-4-chlorophenyl)allyl]-5-chlorobenzoate [ No CAS ]
methyl 3-[(Z)-3-(2-bromo-4-chlorophenyl)allyl]-5-chlorobenzoate [ No CAS ]

Reference： [1]Patent: WO2017/42099,2017,A1

7
[ 56961-33-2 ]
[ 879542-48-0 ]