3-chlorosulfonyl-4-methyl-benzoicacid
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3-chlorosulfonyl-4-methyl-benzoicacid
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CAS No:
2548-29-0
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Formula:
C8H7ClO4S
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Chemical Name:
3-chlorosulfonyl-4-methyl-benzoicacid
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Synonyms:
3-chlorosulfonyl-4-methylbenzoic acid;3-(chlorosulfonyl)-4-methylbenzoic acid;3-chlorosulfonyl-4-methyl-benzoic acid;Benzoic acid, 3-(chlorosulfonyl)-4-methyl-;3-chlorosulfonyl-4-methyl-benzoicacid;NSC49751;PubChem14558;ACMC-1CNSL;SCHEMBL940404;CTK4F5889
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CAS No:
3-chlorosulfonyl-4-methyl-benzoicacid Basic Attributes
234.66
233.97500
184698|49751
DTXSID70287225
2916399090
Characteristics
79.8
1.8
1.514g/cm3
173 °C(Solv: chloroform (67-66-3))
420°C at 760 mmHg
207.8ºC
1.576
Safety Information
|Danger|H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]|P260, P261, P264, P271, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P363, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
3-chlorosulfonyl-4-methyl-benzoicacid Use and Manufacturing
p-Toluic acid (500 mg, 3.67 mmol) was added portionwise to ClSO[CHLOROSULFONIC] acid (50 [ML, ] 752 mmol) was added to a [250-ML] round-bottom flask and cooled to [0 °C IN THE] presence of nitrogen. p-Toluic acid (1, 10 g, 73.7 mmol) was added in small portions over 5 min to give a yellow solution. The solution was warmed to room temperature and heated to [100 °C] overnight. The reaction mixture was then cooled to room temperature and poured over ice (ca 750 g). The resulting precipitate was filtered, washed with water and dried in a vacuum oven at [70 °C] for 8 h to afford 14.38 g (83percent) of 2 as an off-white solid [: 1H] NMR (DMSO-d6) [8 2.] 60 (s, [3H), ] 7.28 (d, [J =] 7.9 Hz, [1H), ] 7.79 (d, [J =] 7.8 Hz, 1H), 8.31 (s, 1H), 13.87 (br s, 1H).To a well-stirred solution of chlorosulfonic acid wasadded to the compound 1 (3.0 g, 22.0 mmol) in portionwise. The mixture was heated for 3 h at 100 °C. The mixture was cooled, poured into crushed ice and extracted with CHMethyl 4-methylbenzoate (20 g)was heated with chlorosulfonic acid (21 g) at 140 °C for 5 h. The reaction mixture was poured slowly into ice-water and the precipitate was collected, washed by water and dried to give sulfonyl chloride b (9.9 g, 35 percent).
Computed Properties
Molecular Weight:234.66
XLogP3:1.8
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:2
Exact Mass:233.9753576
Monoisotopic Mass:233.9753576
Topological Polar Surface Area:79.8
Heavy Atom Count:14
Complexity:319
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
Recommended Suppliers of 3-chlorosulfonyl-4-methyl-benzoicacid
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3-chlorosulfonyl-4-methyl-benzoicacid
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