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[ CAS No. 1535-67-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1535-67-7
Chemical Structure| 1535-67-7
Chemical Structure| 1535-67-7
Structure of 1535-67-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1535-67-7 ]

CAS No. :1535-67-7 MDL No. :MFCD16301013
Formula : C7H6F2S Boiling Point : -
Linear Structure Formula :- InChI Key :KDNBCPHMQJEQLV-UHFFFAOYSA-N
M.W : 160.18 Pubchem ID :73752
Synonyms :

Calculated chemistry of [ 1535-67-7 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.27
TPSA : 25.3 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) : -4.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 3.69
Log Po/w (WLOGP) : 3.84
Log Po/w (MLOGP) : 3.21
Log Po/w (SILICOS-IT) : 2.79
Consensus Log Po/w : 3.1

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.47
Solubility : 0.0543 mg/ml ; 0.000339 mol/l
Class : Soluble
Log S (Ali) : -3.91
Solubility : 0.0196 mg/ml ; 0.000123 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.1
Solubility : 0.126 mg/ml ; 0.000789 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.56

Safety of [ 1535-67-7 ]

Signal Word:Danger Class:3
Precautionary Statements:P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P303+P361+P353-P332+P313-P362-P403+P235 UN#:1993
Hazard Statements:H315-H319-H225 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1535-67-7 ]

* 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 [ 1535-67-7 ]
  • Downstream synthetic route of [ 1535-67-7 ]

[ 1535-67-7 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 1535-67-7 ]
  • [ 91-66-7 ]
  • [ 120-21-8 ]
YieldReaction ConditionsOperation in experiment
42%
Stage #1: With tin(IV) chloride In dichloromethane at 20℃; for 2 h; Inert atmosphere
Stage #2: With 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione In water; dimethyl sulfoxide at 20℃; for 2 h;
General procedure: In a round-bottomed flask equipped with a stirring bar and rubber septum was placed a 1 M solution of SnCl4 in anhydrous CH2Cl2 (1 mL, 1 mmol). To this solution was added PhSCF2H (1; 240.2 mg, 1.5 mmol) in anhydrous CH2Cl2 (1.5 mL), followed by a solution of an aromatic compound (0.5 mmol) in anhydrous CH2Cl2 (1 mL). The reaction was allowed to proceed for 2 h before it was quenched with a solution of IBX (140 mg, 0.5 mmol) in DMSO/H2O (4 mL; 3:1 v:v). After 2 h of stirring at rt, the reaction mixture was quenched by addition of a saturated aqueous solution of sodium thiosulfate (10 mL), then basified with a saturated aqueous solution of sodium hydrogen carbonate (10 mL), followed by stirring and extraction with CH2Cl2 (3 × 10 mL). The combined organic layers were washed with water (3 × 10 mL) and brine (10 mL), dried (anhydrous MgSO4), filtered and concentrated (aspirator). The residue was purified by PTLC, radial chromatography or column chromatography to furnish analytically pure product.
Reference: [1] Synthesis (Germany), 2018, vol. 50, # 10, p. 2033 - 2040
  • 2
  • [ 634-36-6 ]
  • [ 1535-67-7 ]
  • [ 2103-57-3 ]
YieldReaction ConditionsOperation in experiment
72%
Stage #1: With tin(IV) chloride In dichloromethane at 20℃; for 2 h; Inert atmosphere
Stage #2: With 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione In water; dimethyl sulfoxide at 20℃; for 2 h;
General procedure: In a round-bottomed flask equipped with a stirring bar and rubber septum was placed a 1 M solution of SnCl4 in anhydrous CH2Cl2 (1 mL, 1 mmol). To this solution was added PhSCF2H (1; 240.2 mg, 1.5 mmol) in anhydrous CH2Cl2 (1.5 mL), followed by a solution of an aromatic compound (0.5 mmol) in anhydrous CH2Cl2 (1 mL). The reaction was allowed to proceed for 2 h before it was quenched with a solution of IBX (140 mg, 0.5 mmol) in DMSO/H2O (4 mL; 3:1 v:v). After 2 h of stirring at rt, the reaction mixture was quenched by addition of a saturated aqueous solution of sodium thiosulfate (10 mL), then basified with a saturated aqueous solution of sodium hydrogen carbonate (10 mL), followed by stirring and extraction with CH2Cl2 (3 × 10 mL). The combined organic layers were washed with water (3 × 10 mL) and brine (10 mL), dried (anhydrous MgSO4), filtered and concentrated (aspirator). The residue was purified by PTLC, radial chromatography or column chromatography to furnish analytically pure product.
Reference: [1] Synthesis (Germany), 2018, vol. 50, # 10, p. 2033 - 2040
  • 3
  • [ 621-23-8 ]
  • [ 1535-67-7 ]
  • [ 830-79-5 ]
YieldReaction ConditionsOperation in experiment
99%
Stage #1: With tin(IV) chloride In dichloromethane at 20℃; for 2 h; Inert atmosphere
Stage #2: With 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione In water; dimethyl sulfoxide at 20℃; for 2 h;
General procedure: In a round-bottomed flask equipped with a stirring bar and rubber septum was placed a 1 M solution of SnCl4 in anhydrous CH2Cl2 (1 mL, 1 mmol). To this solution was added PhSCF2H (1; 240.2 mg, 1.5 mmol) in anhydrous CH2Cl2 (1.5 mL), followed by a solution of an aromatic compound (0.5 mmol) in anhydrous CH2Cl2 (1 mL). The reaction was allowed to proceed for 2 h before it was quenched with a solution of IBX (140 mg, 0.5 mmol) in DMSO/H2O (4 mL; 3:1 v:v). After 2 h of stirring at rt, the reaction mixture was quenched by addition of a saturated aqueous solution of sodium thiosulfate (10 mL), then basified with a saturated aqueous solution of sodium hydrogen carbonate (10 mL), followed by stirring and extraction with CH2Cl2 (3 × 10 mL). The combined organic layers were washed with water (3 × 10 mL) and brine (10 mL), dried (anhydrous MgSO4), filtered and concentrated (aspirator). The residue was purified by PTLC, radial chromatography or column chromatography to furnish analytically pure product. 2,4,6-Trimethoxybenzaldehyde (4b) White solid (97.12 mg, 99 percent) from EtOAc/hexanes; mp 118–120 °C; Rf = 0.23 (hexanes/EtOAc, 5:1). IR (KBr): 2976, 2949, 2880, 1664 (C=O), 1600, 1475, 1333, 1161, 1127, 1025 cm–1. 1H NMR (300 MHz, CDCl3): δ = 10.36 (s, 1 H), 6.09 (s, 2 H), 3.89 (s, 9H). 13C NMR (75 MHz, CDCl3): δ = 187.6 (CO), 166.2 (C), 164.1 (2 × C), 108.9 (C), 90.3 (2 × CH), 56.0 (2 × CH3), 55.5 (CH3). HRMS (ESI-TOF): m/z [M + Na]+ calcd for C10H12O4Na: 219.0633; found: 219.0627.
Reference: [1] Synthesis (Germany), 2018, vol. 50, # 10, p. 2033 - 2040
  • 4
  • [ 1535-67-7 ]
  • [ 1535-65-5 ]
YieldReaction ConditionsOperation in experiment
88% With 3-chloro-benzenecarboperoxoic acid In dichloromethane at 0 - 20℃; for 24 h; To a solution of difluoromethyl phenyl sulfide 2 (3.98 g, 25 mmol) in dry CH2Cl2 (69 mL) at 0°C, a solid m-CPBA (15.9 g, 92.0 mmol) was added portionwise. The reaction was then warmed to room temperature and left for overnight stirring. CH2Cl2 (50 mL) was then added and the mixture was washed with 10percent aqueous Na2SO3 (2 100 mL), 5percent aqueous NaHCO3 (4 50 mL) and brine(2 100 mL), respectively. Organic layer was dried (Na2SO4) and concentrated under reduced pressure. The residue was purified by silica gel column chromatography using CH2Cl2 and hexane as eluents (3:1). Rf = 0.40 (CH2Cl2/hexane, 3:1).Yield: 4.24 g, 22.1 mmol, 88percent. 1H NMR (300 MHz, CDCl3): d 8.01 (dt, J = 8.7; 1.7 Hz, 2H, HAr),7.85–7.78 (m, 1H, HAr), 7.72–7.62 (m, 2H, HAr), 6.20 (t, J = 53.4 Hz,1H, CF2H); 13C NMR (101 MHz, CDCl3): d 136.0 (s, CAr), 131.9 (s,CAr), 130.8 (s, CAr), 129.7 (s, CAr), 114.8 (t, J = 285.9 Hz, CF2H); 19FNMR (282 MHz, CDCl3): d 122.1 (d, J = 53.4 Hz, 2F, CF2H). TheNMR data were in a good agreement with those already reported.
83% With 3-chloro-benzenecarboperoxoic acid In dichloromethane EXAMPLE 2
Difluoromethyl Phenyl Sulfone
A solution of 2.0 g (12 mmol) of difluoromethyl phenyl sulfide in 20 mL of dichloromethane was cooled to 0°-5° C. and treated portionwise with 5.4 g (27 mmol) of 85percent meta-chloroperbenzoic acid.
The mixture was allowed to warm to room temperature, stirred for 4 hours, treated with an additional 1.1 g (5.4 mmol) of 85percent meta-chloroperbenzoic acid, and stirred overnight.
Filtration and washing of the filter cake with 30 mL of dichloromethane gave a solution which was washed with three 25 mL portions of saturated NaHCO3 and one 25 mL portion of water, dried (MgSO4), and concentrated in vacuo.
The residue was purified by flash chromatography on 50 g of silica gel (eluted with 25percent dichloromethane, 75percent petroleum ether) to give 1.92 g (83percent yield) of difluoromethyl phenyl sulfone as a colorless liquid: IR (neat) 3069, 1771, 1447, 1348, 1301, 1162, 1113, 1077, 760, 725, 685, 621, 606, 557, 545, 515,
cm-1; 1 H NMR (CDCl3) δ6.29 (t, 1H, JHF =54Hz), 7.50-8.10 (m, 5H); mass spectrum (70 eV) m/e (relative intensity) 192 (22, M+), 141 (45), 77 (100), 51 (54).
Reference: [1] Angewandte Chemie - International Edition, 2014, vol. 53, # 7, p. 1827 - 1831[2] Angew. Chem., 2014, vol. 126, # 7, p. 1858 - 1862,5
[3] Journal of Fluorine Chemistry, 2015, vol. 179, p. 175 - 178
[4] Patent: US4837327, 1989, A,
[5] Journal of the American Chemical Society, 1960, vol. 82, p. 6178 - 6181
[6] Journal of Fluorine Chemistry, 1989, vol. 43, p. 53 - 66
[7] Journal of Fluorine Chemistry, 2007, vol. 128, # 10, p. 1098 - 1103
[8] Organic Letters, 2016, vol. 18, # 22, p. 5912 - 5915
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