98995-40-5

98995-40-5 - Names and Identifiers

Name	4-Isopropoxybenzenesulphonyl chloride
Synonyms	4-Isopropoxyphenylsulfonyl Chloride 4-ISOPROPOXYBENZENESULFONYL CHLORIDE 4-Isopropoxybenzenesulfonyl chloride 4-Isopropoxybenzenesulfonyl chloride 4-Isopropoxybenzenesulphonyl chloride 4-Isopropoxybenzene-1-sulfonyl chloride 4-(propan-2-yloxy)benzenesulfonyl chloride 4-(1-Methylethoxy)Benzenesulfonyl chloride Benzenesulfonyl chloride, 4-(1-Methylethoxy)- Benzenesulfonyl chloride, 4-(1-methylethoxy)- (9CI)
CAS	98995-40-5
InChI	InChI=1/C9H11ClO3S/c1-7(2)13-8-3-5-9(6-4-8)14(10,11)12/h3-7H,1-2H3

98995-40-5 - Physico-chemical Properties

Molecular Formula	C9H11ClO3S
Molar Mass	234.7
Density	1.279±0.06 g/cm3(Predicted)
Melting Point	30-35°C
Boling Point	112°C 0,01mm
Flash Point	112-113°C/0.01m
Vapor Presure	0mmHg at 25°C
BRN	3269058
Storage Condition	Inert atmosphere,2-8°C
Sensitive	Moisture Sensitive
Refractive Index	1.522
MDL	MFCD03093083

98995-40-5 - Risk and Safety

Risk Codes	34 - Causes burns
Safety Description	S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36/37/39 - Wear suitable protective clothing, gloves and eye/face protection. S27 - Take off immediately all contaminated clothing.
UN IDs	3261
HS Code	29162090
Hazard Class	8
Packing Group	II

98995-40-5 - Reference Information

Application

4-isopropoxybenzenesulfonyl chloride can be used as an intermediate in organic synthesis, which can be prepared by the reaction of isopropoxybenzene and chlorosulfonic acid under the action of phosphorus pentachloride, it can be used to prepare compound 5-chloro-3-(2-fluorophenyl)-1-[(4-isopropioxyphenyl) sulfonyl] -6-methoxy-3-[3-(4-methylpiperazin-1-yl) propyl]-1, 3-dihydroindole-2-one hydrochloride, which exhibits high affinity and high selectivity for arginine vasopressin (AVP) receptors.

Preparation

Cool 10g of isopropoxybenzene to -10°C, drop 21.84ml of chlorosulfonic acid, then drop 13.68g of phosphorus pentachloride, and stir the mixture at -5°C for 1 hour. The reaction mixture was poured into 250ml of ice and water, extracted with DCM, the organic phase was dried by Na2SO4, and the solvent was evaporated in vacuum. The residue was chromatographed on silica gel, eluted with a cyclohexane/AcOEt mixture from (95/5;v/v) to (85/15;v/v) to obtain the expected compound 4-isoproxyxybenzenesulfonyl chloride, Mp = 93°C.

Last Update：2024-04-10 22:29:15