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69812-51-7

69812-51-7 Structure

69812-51-7 Structure
IdentificationBack Directory
[Name]

4-(Chlorosulfonyl)-benzoic acid methyl ester
[CAS]

69812-51-7
[Synonyms]

Methyl p-(chlorosulfonyl)benzoate
4-Carbomethoxybenzenesulfonyl chloride
p-(Carbomethoxy)benzenesulfonyl chloride
4-(Methoxycarbonyl)benzenesulfonyl chloride
METHYL 4-(CHLOROSULFONYL)BENZOATE(RS20013285)
Benzoic acid, 4-(chlorosulfonyl)-, Methyl ester
methyl 4-(chlorosulfonyl)benzoate(SALTDATA: FREE)
Benzoic acid, 4-(chlorosulfonyl)-, methyl ester (9CI)
[Molecular Formula]

C8H7ClO4S
[MDL Number]

MFCD00627554
[MOL File]

69812-51-7.mol
[Molecular Weight]

234.66
Chemical PropertiesBack Directory
[Melting point ]

72-73℃
[Boiling point ]

126 °C(Press: 0.05 Torr)
[density ]

1.431
[storage temp. ]

under inert gas (nitrogen or Argon) at 2-8°C
[form ]

solid
[color ]

Faint to light orange
[InChI]

InChI=1S/C8H7ClO4S/c1-13-8(10)6-2-4-7(5-3-6)14(9,11)12/h2-5H,1H3
[InChIKey]

MOFQDKOKODUZPK-UHFFFAOYSA-N
[SMILES]

C(OC)(=O)C1=CC=C(S(Cl)(=O)=O)C=C1
Safety DataBack Directory
[Symbol(GHS) ]

Corrosion (GHS05)
GHS05
[Signal word ]

Danger
[Hazard statements ]

H314
[Precautionary statements ]

P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310
[RIDADR ]

3261
[HazardClass ]

IRRITANT
[PackingGroup ]

[HS Code ]

2904990090
Hazard InformationBack Directory
[Uses]

4-(Chlorosulfonyl)-benzoic acid methyl ester can be used as an organic synthesis raw material for the preparation of other heterocyclic compounds.
[Synthesis]

Methanol

67-56-1

4-(chlorosulphonyl)benzoyl chloride

7516-60-1

4-(Chlorosulfonyl)-benzoic acid methyl ester

69812-51-7

General procedure for the synthesis of methyl 4-(chlorosulfonyl)benzoate from methanol and 4-(chlorosulfonyl)benzoyl chloride: 4-chlorosulfonylbenzoic acid (5 g, 23 mmol) was dissolved in dichloroethane (10 mL), thionyl chloride (20 mL) was added, and the reaction mixture was heated to 80 °C, and the reaction was maintained at this temperature for 2 hours. Upon completion of the reaction, the reaction mixture was concentrated by rotary evaporator to give a brown solid. The resulting solid was cooled in an ice bath for 5 min, followed by the slow addition of pre-cooled methanol (40 mL) at 0 °C with stirring, a process that lasted for 5 min. The reaction mixture was gradually warmed up to room temperature and stirring was continued for 10 minutes. Finally, ice-cold water (40 mL) was added, at which time a white solid precipitated, and the solid product was collected by filtration and dried under vacuum to afford pure methyl 4-(chlorosulfonyl)benzoate (4.5 g, 84% yield). The product was characterized by NMR (400 MHz, DMSO-d6): δ, ppm: 3.84 (s, 3H), 7.70 (d, 2H, J = 8.4Hz), 7.93 (d, 2H, J = 8.4Hz).

[References]

[1] Patent: WO2005/66126, 2005, A1. Location in patent: Page/Page column 73-74
[2] Patent: US9247759, 2016, B2. Location in patent: Page/Page column 144; 145
[3] Recueil des Travaux Chimiques des Pays-Bas, 1957, vol. 76, p. 129,138,145
Spectrum DetailBack Directory
[Spectrum Detail]

4-(Chlorosulfonyl)-benzoic acid methyl ester(69812-51-7)1HNMR
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