IdentificationPhysical DataSpectraRoute of Synthesis (ROS)Safety and HazardsOther Data
Identification
Product Name4-CHLORO-2-NITRO-1-(PHENYLSULFONYL)BENZENE CAS#: 86030-08-2IUPAC Name1-(benzenesulfonyl)-4-chloro-2-nitrobenzeneMolecular StructureCAS Registry Number 86030-08-2SynonymsMolecular FormulaC12H8ClNO4SMolecular Weight297.71InChIInChI=1S/C12H8ClNO4S/c13-9-6-7-12(11(8-9)14(15)16)19(17,18)10-4-2-1-3-5-10/h1-8HInChI KeyVZDUQPHKUBZMLW-UHFFFAOYSA-NIsomeric SMILESC1=CC=C(C=C1)S(=O)(=O)C2=C(C=C(C=C2)Cl)(=O)
Physical Data
AppearanceWhite to off-white
Melting Point, °C Solvent (Melting Point) 121121ethanol121
Spectra
Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHzChemical shifts1Hchloroform-d1400Chemical shifts13Cchloroform-d1101
Route of Synthesis (ROS)
Route of Synthesis (ROS) of 4-CHLORO-2-NITRO-1-(PHENYLSULFONYL)BENZENE CAS 86030-08-2
ConditionsYieldWith ammonium chloride; zinc In ethanol; water for 0.0125h; from 20 deg C to 40 deg C;83%ith hydrogen; platinum In tetrahydrofuran
Safety and Hazards
Pictogram(s)SignalDangerGHS Hazard StatementsH300: Fatal if swallowed H301: Toxic if swallowed H311: Toxic in contact with skin H315: Causes skin irritation H319: Causes serious eye irritation H331: Toxic if inhaled H335: May cause respiratory irritation H373: Causes damage to organs through prolonged or repeated exposure H400: Very toxic to aquatic life H410: Very toxic to aquatic life with long lasting effects Information may vary between notifications depending on impurities, additives, and other factors. Precautionary Statement CodesP260, P261, P264, P270, P271, P273, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P311, P312, P314, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P391, P403+P233, P405, and P501(The corresponding statement to each P-code can be found at the GHS Classification page.)
Other Data
HS CodeStoragestore at room temperature away from light; Sealed in dry.Shelf Life2 yearsMarket Price
DruglikenessLipinski rules componentMolecular Weight297.719logP3.51HBA2HBD0Matching Lipinski Rules4Veber rules componentPolar Surface Area (PSA)88.34Rotatable Bond (RotB)3Matching Veber Rules2
Use Pattern4-CHLORO-2-NITRO-1-(PHENYLSULFONYL)BENZENE also called 4-CHLORO-2-NITRO-1-(PHENYLSULFONYL)BENZENE, is a selective and ATP-competitive mitotic kinesin Kif18A inhibitor (IC50 = 1.7 μM); reversibly inhibits microtubule-stimulated Kif18A ATPase activity. BTB-1 shows cell toxicity with an EC50 values of 35.8μM. HeLa cells treated with 50μM BTB1 reveals severe defects inspindle morphology and chromosome alignment.Treatment with high concentrations of BTB-1 does not result in elongated spindles.
https://www.chemwhat.com/4-chloro-2-nitro-1-phenylsulfonylbenzene-cas-86030-08-2/
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