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2-Amino-3,5-difluorobenzoic acid

2-Amino-3,5-difluorobenzoic acid structure

CAS No:
126674-78-0
Formula:
C7H5F2NO2
Chemical Name:
2-Amino-3,5-difluorobenzoic acid
Synonyms:
Benzoic acid,2-amino-3,5-difluoro-;2-Amino-3,5-difluorobenzoic acid;3,5-Difluoroanthranilic acid
Categories:
Organic Chemistry > Organic Fluorine Compound

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2-Amino-3,5-difluorobenzoic acid Basic Attributes

Molecular Weight：

173.12

Exact Mass：

173.12

DSSTox ID：

DTXSID10562624

HScode：

2922499990

Characteristics

PSA：

63.3

XLogP3：

1.5

Density：

1.5±0.1 g/cm3

Boiling Point：

291.793ºC at 760 mmHg

Flash Point：

130.3±27.3 °C

Refractive Index：

1.578

Vapor Pressure：

0.001mmHg at 25°C

Safety Information

Precautionary statement(s)：

P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

2-Amino-3,5-difluorobenzoic acid Use and Manufacturing

Step 2: Compound 273 (80 g, 394 mmol) and palladium on carbon (9 g, 10percent wt) in EtOAc (900 ml) were stirred at room temperature under an atmosphere of H2 (50 bar) for 4 hours. The reaction mixture was filtered on a pad of silica and celite and the solvent removed in vacuo to give compound 274 as a pale yellow solid (67.39 g, 99percent yield, -95percent purity-NMR). This material was taken into the next step without further purification. The product of Step 4 (435 mg), NH4OAc (100 mg) and conc. NH4OH (10 ml) were mixed together and Zn (1.0 g) was added in portions. (Caution: exotherm was detected after addition of Zn to the mixture.) After several minutes, the resulting mixture was heated at reflux for 1 h. The solution was cooled, filtered and concentrated to provide a beige solid. The solid was triturated with hot water, collected and dried by co-evaporation with toluene (3 x 10 ml) to give the desired product (200 mg) as a white solid in 54percent yield which was used directly in the next step(3) Add 3 g (1 mmol) of raw material 4 to a 100 ml three-necked flask, tetrahydrofuran as a solvent, stir at room temperature, and add 5.14 g (1 mmol) triphosgene in portions, and follow the reaction by TLC.After the basic reaction of the raw materials is complete, stop the reaction, desolve, suction filter, wash with n-hexane multiple times, intermediate 5;first step:To a 25 mL three-necked flask was added 0.5 g (2.22 mmol) of3-ethylthio-5- (trifluoromethyl) picolinic acid, 0.7 g (8.87 mmol) of pyridine and 5 mL of acetonitrile, The temperature of the ice-salt bath was lowered to -5 C, and then 0.51 g (4.43 mmol) of methanesulfonyl chloride was slowly added dropwise to the system using a constant-pressure dropping funnel.After stirring for 5 minutes, 0.46 g (2.22 mmol) was added to the system at a time.

Computed Properties

Molecular Weight:173.12
XLogP3:1.5
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:1
Exact Mass:173.02883473
Monoisotopic Mass:173.02883473
Topological Polar Surface Area:63.3
Heavy Atom Count:12
Complexity:188
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 2-Amino-3,5-difluorobenzoic acid

Basic Attributes
Characteristics
Safety Information
Use and Manufacturing
Computed Properties
Recommended Suppliers
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2-Amino-3,5-difluorobenzoic acid

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