| Identification | More | [Name]
3-(Chlorosulfonyl)benzoic acid | [CAS]
4025-64-3 | [Synonyms]
3-CARBOXY-BENZENESULFONYL CHLORIDE
3-CARBOXYPHENYLSULFONYLCHLORIDE
3-(CHLOROSULFONYL)BENZOIC ACID
3-(CHLOROSULPHONYL)BENZOIC ACID
AKOS BB-9469
AKOS BBS-00006994
BENZOIC ACID, 3-(CHLOROSULFONYL)-
M-(CHLOROSULFONYL) BENZOIC ACID
RARECHEM AL BO 0793
TIMTEC-BB SBB003351
3-(chlorosulfonyl)-benzoicaci
3-Carboxylbenzenesulfonylchloride
Benzoic acid, m-(chlorosulfonyl)-
3-(Chlorosulfonyl)Benzoic Acid UN 3261
3-Chlorosulfony benzoic acid
3-(CHLOROSULFONYL)BENZOIC ACID, 98+%
3-(Chlorosulfonyl)benzoic acid ,97% | [EINECS(EC#)]
223-692-8 | [Molecular Formula]
C7H5ClO4S | [MDL Number]
MFCD00024877 | [Molecular Weight]
220.63 | [MOL File]
4025-64-3.mol |
| Chemical Properties | Back Directory | [Appearance]
white to light beige crystalline powder | [Melting point ]
128-130 °C(lit.) | [Boiling point ]
402.5±28.0 °C(Predicted) | [density ]
1.591±0.06 g/cm3(Predicted) | [storage temp. ]
Keep in dark place,Sealed in dry,Room Temperature | [solubility ]
soluble in Methanol | [form ]
powder to crystal | [pka]
3.00±0.10(Predicted) | [color ]
White to Brown | [Sensitive ]
Moisture Sensitive | [Detection Methods]
HPLC,NMR,MS | [BRN ]
2645465 | [InChI]
1S/C7H5ClO4S/c8-13(11,12)6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10) | [InChIKey]
LMRKXSDOAFUINK-UHFFFAOYSA-N | [SMILES]
OC(=O)c1cccc(c1)S(Cl)(=O)=O | [CAS DataBase Reference]
4025-64-3(CAS DataBase Reference) | [NIST Chemistry Reference]
M-(chlorosulfonyl)benzoic acid(4025-64-3) | [Storage Precautions]
Moisture sensitive;Store under nitrogen | [EPA Substance Registry System]
4025-64-3(EPA Substance) |
| Safety Data | Back Directory | [Symbol(GHS) ]
GHS05 | [Signal word ]
Danger | [Hazard statements ]
H314 | [Precautionary statements ]
P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363 | [Hazard Codes ]
C | [Risk Statements ]
R34:Causes burns.
R29:Contact with water liberates toxic gas.
R22:Harmful if swallowed. | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S27:Take off immediately all contaminated clothing .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) . | [RIDADR ]
UN 3261 8/PG 2
| [WGK Germany ]
3
| [TSCA ]
Yes | [HazardClass ]
8 | [PackingGroup ]
II | [HS Code ]
29163990 | [Storage Class]
8A - Combustible corrosive hazardous materials | [Hazard Classifications]
Eye Dam. 1
Skin Corr. 1B |
| Hazard Information | Back Directory | [Chemical Properties]
white to light beige crystalline powder | [Uses]
3-(Chlorosulfonyl)benzoic acid is a sulfonyl halide. It participates in the synthesis of novel anthranilic acid class of PPARδ (Peroxisome proliferator-activated receptor δ) partial agonists. | [General Description]
3-(Chlorosulfonyl)benzoic acid is a sulfonyl halide. It participates in the synthesis of novel anthranilic acid class of PPARδ (Peroxisome proliferator-activated receptor δ) partial agonists. | [Synthesis]
1.22 g (10 mmol) of benzoic acid was accurately weighed into a 50 mL pear shaped flask and 10 mL of chlorosulfonic acid was slowly added. The reaction mixture was stirred at 100°C for 45 minutes. Upon completion of the reaction, the reaction solution was slowly added dropwise to ice brine followed by vacuum filtration. The resulting solid was washed with cold water and finally dried under vacuum to obtain 3-chlorosulfonylbenzoic acid in white solid form in 88.7% yield. | [References]
[1] Patent: CN105732444, 2016, A. Location in patent: Paragraph 0031; 0032; 0036; 0037; 0038
[2] Patent: WO2014/100833, 2014, A1. Location in patent: Paragraph 0076
[3] Journal of Heterocyclic Chemistry, 1982, vol. 19, p. 961 - 965
[4] Patent: US2005/49307, 2005, A1. Location in patent: Page/Page column 5
[5] European Journal of Medicinal Chemistry, 2014, vol. 89, p. 503 - 523 |
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