2-Fluoro-4-methylbenzoicacid
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2-Fluoro-4-methylbenzoicacid
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CAS No:
7697-23-6
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Formula:
C8H7FO2
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Chemical Name:
2-Fluoro-4-methylbenzoicacid
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Synonyms:
RARECHEM AL BO 2237;2-Fluoro-p-toluic Acid;4-Carboxy-3-fluorotoluene;2-FLUORO-4-METHYLBENZOIC ACID;Benzoic acid, 2-fluoro-4-methyl-;4-Carboxy-3-fluorotoluene, 2-Fluoro-p-toluic acid
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CAS No:
Safety Information
R36/37/38
26-36
Xi
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|H302 (82.98%): 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 47 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
2-Fluoro-4-methylbenzoicacid Use and Manufacturing
Step A: 1-Fluoro-3-methyl-benzene (compound 1g; 18.7 g, 170 mmol) was added to a three neck 500 mL flask and cooled to -78 C. Next, solution of potassium t-butoxide (11.0 g, 170 mmol) in THF was added slowly by syringe. After 10 minutes, t-BuLi (19.0 g, 170 mmol) in pentane was added slowly by cannula under nitrogen to the reaction. After 2.5 hours of stirring, the reaction was quenched with large amount of crushed fresh dry ice, taken off the -78 C. bath and manually stirred with a metal spatula to turn the dark brown material into a much lighter yellow slurry. After 20 minutes of mixing by hand, about 500 mL of water were added and reaction mixture was stirred. The reaction mixture was then washed With Et2O and then acidified with 6 N HCl to pH less than 3 and extracted with Et2O. The organic was washed with brine, dried over MgSO4 filtered and concentrated to yield 10 gm (45percent yield) of compound 2g. 1H NMR (400 MHz, CDCl3) d 7.90 (t, 1H), 7.04 (d, 1H), 6.97 (d, 1H), 2.39 (s, 3H).
Computed Properties
Molecular Weight:154.14
XLogP3:2.9
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:154.04300762
Monoisotopic Mass:154.04300762
Topological Polar Surface Area:37.3
Heavy Atom Count:11
Complexity:158
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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