2-CHLORO-3-FLUOROBENZOIC ACID
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2-CHLORO-3-FLUOROBENZOIC ACID
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CAS No:
102940-86-3
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Formula:
C7H4ClFO2
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Chemical Name:
2-CHLORO-3-FLUOROBENZOIC ACID
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Synonyms:
2-CHLORO-3-FLUOROBENZOIC ACID;BUTTPARK 19\01-64;2-Chloro-3-Fluorobenzoic;Benzoic acid,2-chloro-3-fluoro-
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CAS No:
Characteristics
37.3
2.2
1.477±0.06 g/cm3(Predicted)
171 °C
279.5±20.0 °C(Predicted)
122.8±21.8 °C
1.558
0.00191mmHg at 25°C
Safety Information
IRRITANT
36/37/38-22
26-36/37/39-37
Xi,Xn
Irritant
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
H302
|Warning|H315 (90%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 10 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
2-CHLORO-3-FLUOROBENZOIC ACID Use and Manufacturing
A solution of 3-fluorobenzoic acid (4.02 g, 28.71 mmol) in 20 mL of THF was added dropwise to a suspension of TMEDA (10.00 mL, 66. 3 mmol) and 1.3M sec-BuLi (48 mL, 62.4 mmol) in 50 mL of THF at -90° C. The mixture was stirred at -90° C for 35 min. The mixture was warmed to -78° C when a solution of hexachloroethane (27.0 g, 113.9 mmol) in 50 mL of THF was added. After 20 h, the reaction was quenched with water and diluted with diethyl ether. The bilayer was adjusted to pH ~1-2 with conc. HCl. The organic layer was washed with water, brine, dried and concentrated to give 30.4g crude as a tan solid, which was washed with hexane to give 3.728g (74 percent) of the desired product 1a (light tan solid). MS (m/z) 175.2 (M+H). N-r4-chloro-2-hvdroxy-3-(piperazine-l-sulfonyl)phenyll-N'-(2-chloro-3-fluorophenyl)urea hydrochloride; Ia) 2-chloro-3-fluorobenzoic acid; A solution of 3-fluorobenzoic acid (4.02 g, 28.71 mmol) in 20 mL of THF was added dropwise to a suspension of tetramethylenediamine (TMEDA) (10.0OmL, 66.3mmol) and 1.3M sec-BuLi (48mL, 62.4mmol) in 50 mL of THF at -9OA solution of 3-fluorobenzoic acid (4.02 g, 28.71 mmol) in 20 mL of THF was added dropwise to a suspension of tetramethylenediamine (TMEDA) (10.0OmL, 66.3mmol) and 1.3M sec-BuLi (48mL, 62.4mmol) in 50 mL of THF at -90A solution of 3-fluorobenzoic acid (6, 4.02 g, 1.0 equiv.) in 20 mL of THF was added dropwise to a suspension of TMEDA (10.0 mL, 2.3 equiv.) and 1.5 mol/L n-BuLi (42.1 mL, 2.2 equiv.) in 50 mL of THF at −78°C. The mixture was stirred at −78°C for 30 min, and then a solution of hexachloroethane (2.72 g, 4.0 equiv.) in 50 mL of THF was added. After 12 h, the reaction was quenched with water and diluted with diethyl ether. The bilayer was adjusted to pH 1–2 with conc. hydrochloric acid. The organic layer was washed with water, brine, dried and concentrated to give crude as a tan solid, which was washed with hexane to give of the desired product 7 (3.0 g) in 60percent yield.
Computed Properties
Molecular Weight:174.55
XLogP3:2.2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:173.9883852
Monoisotopic Mass:173.9883852
Topological Polar Surface Area:37.3
Heavy Atom Count:11
Complexity:163
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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