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[ CAS No. 98-60-2 ] {[proInfo.proName]}

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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 98-60-2
Chemical Structure| 98-60-2
Chemical Structure| 98-60-2
Structure of 98-60-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 98-60-2 ]

CAS No. :98-60-2 MDL No. :MFCD00007439
Formula : C6H4Cl2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :ZLYBFBAHAQEEQQ-UHFFFAOYSA-N
M.W : 211.07 Pubchem ID :7398
Synonyms :

Calculated chemistry of [ 98-60-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.54
TPSA : 42.52 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.81
Log Po/w (XLOGP3) : 1.84
Log Po/w (WLOGP) : 3.35
Log Po/w (MLOGP) : 2.11
Log Po/w (SILICOS-IT) : 1.99
Consensus Log Po/w : 2.22

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.65
Solubility : 0.478 mg/ml ; 0.00226 mol/l
Class : Soluble
Log S (Ali) : -2.35
Solubility : 0.935 mg/ml ; 0.00443 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.56
Solubility : 0.058 mg/ml ; 0.000275 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.76

Safety of [ 98-60-2 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310 UN#:3261
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 98-60-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 98-60-2 ]
  • Downstream synthetic route of [ 98-60-2 ]

[ 98-60-2 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 96-50-4 ]
  • [ 98-60-2 ]
  • [ 72-14-0 ]
Reference: [1] Patent: CH210779, 1938, ,
[2] DRP/DRBP Org.Chem.,
  • 2
  • [ 98-60-2 ]
  • [ 23503-68-6 ]
Reference: [1] Patent: CN105837528, 2016, A,
  • 3
  • [ 98-60-2 ]
  • [ 97-09-6 ]
Reference: [1] Patent: CN106699614, 2017, A,
  • 4
  • [ 98-60-2 ]
  • [ 97-07-4 ]
Reference: [1] Patent: CN105837528, 2016, A,
  • 5
  • [ 98-60-2 ]
  • [ 97-08-5 ]
YieldReaction ConditionsOperation in experiment
71% at 30 - 60℃; 1L three bottles were added 500mL concentrated H2SO4, p-chlorobenzenesulfonyl chloride 190g (0.9mol, 1eq) and heated to 30 ° C, dropping fuming nitric acid 56. 7g (0. 9mo 1,1 eq) to keep the temperature below 60 ° C, After the addition the internal temperature was stirred overnight at 55 ° C, TLC (PE / EA = 10/1). The reaction was cooled, poured into ice water, extracted with DCM, dried, filtered and concentrated to give 3-nitro-4-chlorobenzenesulfonyl chloride, white crystals 163g, yield 71percent
Reference: [1] Patent: CN106699614, 2017, A, . Location in patent: Paragraph 0020
[2] Journal of the Chemical Society, 1928, p. 1125
[3] Journal of the Chemical Society, 1936, p. 218,220
  • 6
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  • [ 14752-66-0 ]
YieldReaction ConditionsOperation in experiment
94% With sodium carbonate; sodium sulfite In water at 50℃; for 2 h; General procedure: A solution of sodium sulfite (17.93g, 142.26 mmol) in H2O (100 ml) was stirred at room temperature for10 min. Sodium carbonate (23.90 g, 284.52 mmol)was added to the stirred solution.The resulting solution was stirred at 50 °C for 10 minutes.cyclopropanesulfonyl chloride (20 g, 142.26 mmol) was added dropwise to thesolution and was stirred at 50 °C for 2 hours. Thereaction mixture was evaporated to dryness and redissolved in EtOH (200 ml). The suspension was allowed to stir at roomtemperature for 20 min. The suspension was filtered and the filtrate evaporatedto afford a white solid, this was stirred with MeCN (50 ml) and thenfiltered to afford sodium cyclopropanesulfinicacid (13.70 g, 75 percent) as a white solid. 1H NMR (400.132 MHz, DMSO d6)δ 1.38-1.31 (m, 1H), 0.27-0.24 (m,2H) and 0.08-0.03 (m, 2H).
4.3 g With sodium sulfite In water at 80 - 90℃; for 1 h; To chlorosulfonic acid (10 g, 86 mmol), chlorobenzene(3.23 g,28 mmol) was added dropwise, not to increase temperature over 20°C. The solution was stirredat room temperature by 1 hour and it was slowly poured onto ice (50 g). The precipitate wasfiltered off, washed with water and added portionwise to the solution ofnatrium sulfite (7.5 g,60 mmol) in water (28 mL) at temp. 80°C.The mixture was stirred at 90°Cby 1 hour and 50percent natrium hydroxide was slowly dropped to maintain pH= 8-9. Thehot mixture was filtered off and the filtrate was keep at room temperature for10 hours. The white crystals of product 4-chlorobenzenesulfinate natrium saltwas filtered off, washed by cold water and dried at room temperature. Product 3was obtained in 75percent yield (4.3 g). IR (cm–1): 1575 (CHar); 1340,1130 (SO2); 1004, 981 (CH); 832, 740 (CCl).
Reference: [1] Tetrahedron Letters, 2014, vol. 55, # 29, p. 3851 - 3855
[2] Chemistry - An Asian Journal, 2016, vol. 11, # 15, p. 2121 - 2125
[3] Acta Chemica Scandinavica, Series A: Physical and Inorganic Chemistry, 1976, vol. A30, # 8, p. 579 - 585
[4] European Journal of Medicinal Chemistry, 2007, vol. 42, # 6, p. 880 - 884
[5] Patent: WO2007/66844, 2007, A1, . Location in patent: Page/Page column 14-15
[6] Journal of Physical Organic Chemistry, 2010, vol. 23, # 5, p. 461 - 467
[7] European Journal of Organic Chemistry, 2014, vol. 2014, # 15, p. 3196 - 3202
[8] Journal of Organic Chemistry, 2014, vol. 79, # 24, p. 12018 - 12032
[9] Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 2, p. 314 - 321
[10] Tetrahedron, 2014, vol. 70, # 47, p. 9107 - 9112
[11] Chemical Communications, 2015, vol. 51, # 29, p. 6418 - 6421
[12] Green Chemistry, 2016, vol. 18, # 7, p. 1874 - 1879
[13] Advanced Synthesis and Catalysis, 2016, vol. 358, # 14, p. 2286 - 2292
[14] Organic Letters, 2016, vol. 18, # 16, p. 4144 - 4147
[15] Organic Letters, 2018, vol. 20, # 17, p. 5353 - 5356
[16] Chemical Communications, 2017, vol. 53, # 12, p. 2056 - 2059
[17] European Journal of Medicinal Chemistry, 2018, vol. 160, p. 120 - 132
[18] Tetrahedron Letters, 2018, vol. 59, # 48, p. 4226 - 4230
[19] Organic and Biomolecular Chemistry, 2018, vol. 16, # 42, p. 7959 - 7963
  • 7
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  • [ 7757-83-7 ]
  • [ 14752-66-0 ]
Reference: [1] FIAT final Rep. No.949 {1946} 23,
[2] U.S. Dep. Commerce C. I. O. S. No. XXIII-20 {1945} 6,
[3] , Gmelin Handbook: S: MVol.B2, 3.1.4, page 607 - 612,
  • 8
  • [ 98-60-2 ]
  • [ 837-52-5 ]
  • [ 774549-97-2 ]
YieldReaction ConditionsOperation in experiment
93.3% With triethylamine In dichloromethane at 0 - 20℃; General procedure: To a stirred solution of 7-chloro-4-piperazin-1-yl-quinoline (2) (0.25 g, 1 mmol) in 8–10 mL of DCM at 0 °C was added triethylamine (0.12 mL, 1.26 mmol). Different aryl sulfonyl chlorides (1 mmol) were added dropwise/portion wise and the resulting solution was stirred further for 15 min at 0 °C and then stirred at room temperature for different time intervals. On reaction completion (TLC), the reaction mix was diluted with 20 mL water and 20 mL DCM and partitioned in separating funnel, where the organic layer was washed with water (3 × 20 mL) before being separated and dried over sodium sulfate to yield compound 3 in which was recrystallized in DCM:Hexane to yield pure products in 85–95percent yields.
Reference: [1] Bioorganic and Medicinal Chemistry, 2013, vol. 21, # 11, p. 3080 - 3089
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