CAS No.4093-31-6,Methyl 4-acetamido-5-chloro-2-methoxybenzoate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	4093-31-6
Name:	Methyl 4-acetamido-5-chloro-2-methoxybenzoate
Article Data:	17

Formula:	C₁₁H₁₂ClNO₄
Molecular Weight:	257.674
Synonyms:	o-Anisicacid, 4-acetamido-5-chloro-, methyl ester (7CI,8CI);4-Acetamido-5-chloro-2-methoxybenzoic acid methyl ester;4-Acetylamino-5-chloro-2-methoxybenzoic acid methyl ester;Methyl2-methoxy-4-acetamido-5-chlorobenzoate;Methyl2-methoxy-4-acetylamino-5-chlorobenzoate;Methyl4-(acetylamino)-5-chloro-2-(methyloxy)benzoate;Methyl 4-acetamido-5-chloro-o-anisate;Methyl4-acetylamino-5-chloro-2-methoxybenzoate;
EINECS:	223-840-1
Density:	1.312 g/cm³
Melting Point:	153-156 °C
Boiling Point:	440.2 °C at 760 mmHg
Flash Point:	220 °C
Solubility:	1.14g/L at 25℃
Appearance:	white to light beige fine crystalline powder
Hazard Symbols:	Xn
Risk Codes:	20/21/22-36/37/38
Safety:	24/25-36-26
PSA:	64.63000
LogP:	2.16660

Synthetic route

: 4093-29-2
methyl 4-(acetylamino)-o-anisate

: 4093-31-6
methyl 2-methoxy 4-acetamido 5-chloro benzoate

Conditions

Conditions	Yield
With N-chloro-succinimide In N,N-dimethyl-formamide at 40 - 65℃; for 9h; Temperature;	90.3%
With palladium diacetate; copper diacetate; copper dichloride In dichloromethane at 90℃; for 48h;	30%
With sodium hypochlorite for 1h; Yield given;
With N-chloro-succinimide In N,N-dimethyl-formamide

: 20896-27-9
methyl 4-amino-5-chloro-2-methoxybenzoate

: 108-24-7
acetic anhydride

: 4093-31-6
methyl 2-methoxy 4-acetamido 5-chloro benzoate

Conditions

Conditions	Yield
With acetic acid at 50℃; for 5h;	80%

: 20896-27-9
methyl 4-amino-5-chloro-2-methoxybenzoate

: 64-19-7
acetic acid

: 75-36-5
acetyl chloride

: 4093-31-6
methyl 2-methoxy 4-acetamido 5-chloro benzoate

Conditions

Conditions	Yield
for 12h; Reflux;	67%

...Expand

: 538372-32-6
6-amino-5-nitro-pyridine-2-carboxylic acid methyl ester

A imidazo[4,5-b]pyridine-pyrrole: imidazo[4,5-b]pyridine-pyrrole

B: 4093-31-6
methyl 2-methoxy 4-acetamido 5-chloro benzoate

Conditions

Conditions	Yield
hydrogen In palladium-carbon	A n/a B 63%

: 27492-84-8
Methyl 4-amino-2-methoxybenzoate

: 4093-31-6
methyl 2-methoxy 4-acetamido 5-chloro benzoate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: H2O / 1.) room temp., 30 min., 2.) 60-70 deg C, 1 h 2: aq. sodium hypochlorite / 1 h View Scheme
Multi-step reaction with 2 steps 1: N-chloro-succinimide / acetonitrile / 3 h / Reflux 2: 12 h / Reflux View Scheme

: 20896-27-9
methyl 4-amino-5-chloro-2-methoxybenzoate

: 4093-31-6
methyl 2-methoxy 4-acetamido 5-chloro benzoate

Conditions

Conditions	Yield
With acetic acid In acetic anhydride

: 4093-28-1
methyl 4-acetamido-2-hydroxybenzoate

: 4093-31-6
methyl 2-methoxy 4-acetamido 5-chloro benzoate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: sodium hydroxide / N,N-dimethyl-formamide 2: N-chloro-succinimide / N,N-dimethyl-formamide View Scheme

: 65-49-6
4-Aminosalicylic acid

: 4093-31-6
methyl 2-methoxy 4-acetamido 5-chloro benzoate

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: sulfuric acid / 2 h / 20 °C 2: acetic acid / 1 h 3: sodium hydroxide / N,N-dimethyl-formamide 4: N-chloro-succinimide / N,N-dimethyl-formamide View Scheme

: 4136-97-4
methyl 4-aminosalicylate

: 4093-31-6
methyl 2-methoxy 4-acetamido 5-chloro benzoate

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: acetic acid / 1 h 2: sodium hydroxide / N,N-dimethyl-formamide 3: N-chloro-succinimide / N,N-dimethyl-formamide View Scheme

: 7206-70-4
4-amino-5-chloro-2-methoxybenzoic acid

: 4093-31-6
methyl 2-methoxy 4-acetamido 5-chloro benzoate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: thionyl chloride / 5 h / 80 °C 2: acetic acid / 5 h / 50 °C View Scheme

Raw Materials

108-24-7

65-49-6

Downstream Products

364-62-5

Total:119 Page 1 of 4 1 2 3 4 Next>>

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Specification

The IUPAC Name of Methyl 4-acetamido-5-chloro-o-anisate is methyl 4-acetamido-5-chloro-2-methoxybenzoate. With the CAS registry number 4093-31-6 and EINECS 223-840-1, it is also named as Benzoic acid, 4-(acetylamino)-5-chloro-2-methoxy-, methyl ester. The product's categories are Aromatic Esters; C10 to C11; Carbonyl Compounds; Esters. It is white to light beige fine crystalline powder which is stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container, avoided direct sunshine and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.24; (4)ACD/LogD (pH 7.4): 2.24; (5)ACD/BCF (pH 5.5): 29.55; (6)ACD/BCF (pH 7.4): 29.55; (7)ACD/KOC (pH 5.5): 392.88; (8)ACD/KOC (pH 7.4): 392.88; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 55.84 Å²; (13)Index of Refraction: 1.564; (14)Molar Refractivity: 63.87 cm³; (15)Molar Volume: 196.3 cm³; (16)Surface Tension: 44.9 dyne/cm; (17)Enthalpy of Vaporization: 69.73 kJ/mol; (18)Vapour Pressure: 5.99E-08 mmHg at 25°C; (19)Rotatable Bond Count: 4; (20)Tautomer Count: 4; (21)Exact Mass: 257.045486; (22)MonoIsotopic Mass: 257.045486; (23)Topological Polar Surface Area: 64.6; (24)Heavy Atom Count: 17; (25)Complexity: 297.

Preparation: The Methyl p-acetaminosalicylate reacts with dimethyl sulfate to get compound 1. After etherification, we can obtain acetaminophen- o-methoxy methyl formate. Using chlorine to chloridize the latter product, we get Methyl 4-acetamido-5-chloro-o-anisate.

Uses of Methyl 4-acetamido-5-chloro-o-anisate: It is the intermediate of metoclopramide. It also can be used to produce 4-acetylamino-5-chloro-2-methoxy-3-nitro-benzoic acid methyl ester. This reaction needs reagents conc. H₂SO₄ and fuming HNO₃ at temperature of 10 °C. The reaction time is 5 min. The yield is 73%.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. So people should avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.

People can use the following data to convert to the molecule structure.
1. SMILES:Clc1cc(c(OC)cc1NC(=O)C)C(=O)OC
2. InChI:InChI=1/C11H12ClNO4/c1-6(14)13-9-5-10(16-2)7(4-8(9)12)11(15)17-3/h4-5H,1-3H3,(H,13,14)
3. InChIKey:OUEXNQRVYGYGIK-UHFFFAOYAB