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[ CAS No. 145343-76-6 ] {[proInfo.proName]}

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Chemical Structure| 145343-76-6
Chemical Structure| 145343-76-6
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Product Details of [ 145343-76-6 ]

CAS No. :145343-76-6 MDL No. :MFCD05863523
Formula : C7H4ClIO2 Boiling Point : -
Linear Structure Formula :- InChI Key :KVFAMLOGLYILKM-UHFFFAOYSA-N
M.W : 282.46 Pubchem ID :821264
Synonyms :

Calculated chemistry of [ 145343-76-6 ]

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 : 1.0
Molar Refractivity : 51.13
TPSA : 37.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : 2.82
Log Po/w (WLOGP) : 2.64
Log Po/w (MLOGP) : 3.09
Log Po/w (SILICOS-IT) : 2.83
Consensus Log Po/w : 2.61

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -3.71
Solubility : 0.0556 mg/ml ; 0.000197 mol/l
Class : Soluble
Log S (Ali) : -3.26
Solubility : 0.155 mg/ml ; 0.000549 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.131 mg/ml ; 0.000465 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.82

Safety of [ 145343-76-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 145343-76-6 ]

* 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.

  • Downstream synthetic route of [ 145343-76-6 ]

[ 145343-76-6 ] Synthesis Path-Downstream   1~49

  • 1
  • [ 7664-66-6 ]
  • [ 145343-76-6 ]
  • 2-(4-isopropoxy-anilino)-4-iodo-benzoic acid [ No CAS ]
  • 2
  • [ 145343-76-6 ]
  • [ 104-94-9 ]
  • [ 860732-53-2 ]
YieldReaction ConditionsOperation in experiment
With pentan-1-ol; copper; potassium carbonate
  • 3
  • [ 145343-76-6 ]
  • [ 179942-75-7 ]
YieldReaction ConditionsOperation in experiment
With thionyl chloride for 2h; Heating;
51.9 g (74%) With thionyl chloride In <i>N</i>-methyl-acetamide; benzene 13.m Preparation of (hetero)aromatic compounds IV 13m ma) A suspension of 66 g of 2-chloro-4-iodo-benzoic acid (I.G.Farbenind. D.R.P. 565411 1930) in 690 ml of benzene is treated at 4° C. with 20.56 ml of thionyl chloride and 0.1 ml of dimethylformamide and the mixture is boiled at reflux under argon for 21 hrs. The reaction mixture is concentrated. Distillation of the residue at 160°/60 Pa yields 51.9 g (74%) of 2-chloro-4-iodo-benzoyl chloride as a colourless liquid.
0.5 g With thionyl chloride at 60℃; for 3h; Id7 Example Id7 l -(2-Chloro-4-iodo-phenyl)-4-methyl-2,3,5,9,9b-pentaazacyclopenta[a]naphthalene. A mixture of 2-chloro-4-iodo-benzoic acid (470 mg) in thionyl chloride (6 mL) was stirred at 60 °C for 3h. The excess thionyl chloride was removed in vacuo. The residue was washed with ether and dried to afford 2-chloro-4-iodo-benzoyl chloride (0.5g), which was used directly in the next step where it was dissolved in 1,4- dioxane (10 mL). Phosphoryl chloride (5 mL) and lid (246 mg) were added, and the mixture was stirred at 90 C for 1.5h. The volatiles were removed in vacuo. The residue was partitioned between water and DCM. The organic layer was washed with sat. aq. NaHCOs, dried over NaSO i, filtered, and concentrated in vacuo. The residue was purified by column chromatography on silica gel (eluent: pentane:EtOAc 10: 1 to 5:1) to afford example Id7 (250mg). LC/MS (method WXE-AB10): RT(PDA) = 2.26 min; PDA/ELS purities 99% / 99%; mass observed 422.0. Example Id8 l -(2-Methyl-phenyl)-4-methyl-2,3,5,9,9b-pentaaza- cyclopenta[a]naphthalene. lid (400 mg) was dissolved in a mixture of DIPEA (0.8 mL) and DMF (8 mL). 2-Methyl-benzoyl chloride (368 mg) was added, and the mixture was stirred for 0.5h at ambient temperature before the volatiles were removed in vacuo. The residue was purified by preparative TLC (eluent: DCM:MeOH 25: 1) to afford 2-methyl-benzoic acid N- (2-methyl-pyrido[2,3-b]pyrazin-3-yl)-hydrazide (310 mg). 100 mg of this material was dissolved in acetonitrile (2mL), and DIPEA (0.24 mL) and PhP(0)Cl2 (0.07 mL) were added. The mixture was stirred at ambient temperature for 15 min before the crude mixture was purified by preparative TLC (eluent: EtOAc:pentane 3:2) to afford example Id8 (5 mg). LC/MS (method WXE-AB01): RT(PDA) = 2.05 min; PDA/ELS purities 95.3% / 95.7%; mass observed 276.2.
  • 4
  • [ 145343-76-6 ]
  • [ 118-92-3 ]
  • [ 94636-84-7 ]
YieldReaction ConditionsOperation in experiment
With copper; potassium carbonate In 2-ethoxy-ethanol at 130℃; for 0.5h;
With copper(I) oxide; copper; potassium carbonate In 2-ethoxy-ethanol at 120℃; for 0.5h;
  • 5
  • [ 67-56-1 ]
  • [ 145343-76-6 ]
  • [ 156573-32-9 ]
YieldReaction ConditionsOperation in experiment
92% With sulfuric acid for 3h; Heating;
  • 7
  • [ 145343-76-6 ]
  • N-(2-aminoethyl)-2-chloro-4-iodobenzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 92 percent / conc. H2SO4 / 3 h / Heating 2: 1.) hexa-n-butylditin, tetrakis(triphenylphosphine)palladium, 3.) iodine
  • 8
  • [ 145343-76-6 ]
  • N-(2-acetylaminoethyl)-2-chloro-4-iodobenzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: SOCl2 / 2 h / Heating 2: Et3N / CHCl3 / 2 h / Ambient temperature
  • 9
  • [ 145343-76-6 ]
  • N-(2-aminoethyl)-2-chloro-4-iodobenzamide hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: SOCl2 / 2 h / Heating 2: Et3N / CHCl3 / 2 h / Ambient temperature 3: 2 N HCl / ethanol / 15 h / Heating
  • 10
  • [ 145343-76-6 ]
  • [ 86611-62-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: K2CO3, Cu, cuprous oxide / 2-ethoxy-ethanol / 0.5 h / 120 °C 2: conc. H2SO4 / 2 h / 100 °C
  • 11
  • [ 145343-76-6 ]
  • 1-iodo-4-carboxy-9(10H)-acridanone [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: K2CO3, Cu, cuprous oxide / 2-ethoxy-ethanol / 0.5 h / 120 °C 2: conc. H2SO4 / 2 h / 100 °C
  • 12
  • [ 219696-68-1 ]
  • [ 145343-76-6 ]
  • C15H13IO4S [ No CAS ]
YieldReaction ConditionsOperation in experiment
36.8% With potassium carbonate In 1-methyl-pyrrolidin-2-one at 120℃; for 1.5h;
  • 13
  • [ 145343-76-6 ]
  • [ 179055-21-1 ]
  • 2-chloro-4-(1-methyl-1H-pyrazol-4-yl)-benzoic acid methyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
In DMF (N,N-dimethyl-formamide) at 80℃; for 7h; 113 REFERENCE EXAMPLE 113; 2-Chloro-4-(1-methyl-1H-pyrazol-4-yl)-benzoic acid, methyl ester REFERENCE EXAMPLE 113 2-Chloro-4-(1-methyl-1H-pyrazol-4-yl)-benzoic acid, methyl ester An argon degassed dimethylformamide solution (70 ml) of 2-chloro-4-iodo-benzoic acid methyl ester (25.4 g) pyrazole from Example 110, 1-methyl-4-tributylstannyl-1H- (31.77 g), tetrakis(triphenylphosphine)palladium (0) ((0) (1.8 g) and catalytic copper (I) iodide was heated at 80 °C for 7 hours.. The solvent was removedinvacuo and the residue adsorbed onto silica gel.. Purification by suction filtration through a pad of silica gel eluding sequentially with hexane and followed by hexane/ethyl acetate (2/1) afforded after evaporation of the solvent a solid residue which was recrystallized from diisopropyl ether to give 7.82 g. of the title compound MS, m/z 250 (M)+.
In DMF (N,N-dimethyl-formamide) at 80℃; for 7h; 113 EXAMPLE 113; 2-Chloro-4-(1-methyl-1H-pyrazol-4-yl)-benzoic Acid, Methyl Ester An argon degassed dimethylformamide solution (70 ml) of 2-chloro-4-iodo-benzoic acid methyl ester (25.4 g) pyrazole from Example 110, 1-methyl-4-tributylstannyl-1H-(31.77 g), tetrakis(triphenylphosphine)palladium (0) (1.8 g) and catalytic copper (I) iodide was heated at 80° C. for 7 hours. The solvent was removed in vacuo and the residue adsorbed onto silica gel. Purification by suction filtration through a pad of silica gel eluting sequentially with hexane and followed by hexane/ethyl acetate (2/1) afforded after evaporation of the solvent a solid residue which was recrystallised from diisopropyl ether to give 7.82 g of the title compound MS, m/z 250 (M)+.
  • 14
  • [ 27492-84-8 ]
  • [ 145343-76-6 ]
YieldReaction ConditionsOperation in experiment
With potassium iodide; iodine; sodium nitrite In hydrogenchloride; water; ethyl acetate 110 2-Chloro-4-iodo-benzoic Acid, Methyl Ester EXAMPLE 110 2-Chloro-4-iodo-benzoic Acid, Methyl Ester 4-Amino-2-methoxy-benzoic acid methyl ester (22.97 g) was cooled to an internal temperature of -10° C. in concentrated hydrochloric acid (110 ml) and stirred as a suspension. A precooled solution of sodium nitrite (98.71 g) in water (45 ml) was added to this mixture, at such a rate so as to maintain a reaction temperature of less than 0° C. After stirring for 25 minutes at 0° C. the reaction was treated with a solution of potassium iodide (24.44 g) and iodine (18.37 g) in water (50 ml) at such a rate so as to maintain a reaction temperature of less than -4° C. Ethyl acetate (100 ml) was added during the addition and the dark mixture was stirred at 0° C. for one hour. The organic layer was diluted with ethyl acetate and washed well with saturated sodium thiosulfate solution. The resulting orange solution was washed with brine and dried over anhydrous magnesium sulfate. The solvent was evaporated in vacuo to yield an oil which was purified by suction filtration through silica gel eluding with hexane/ethyl acetate (50/1). The resulting purified oil solidified on cooling to give 33.71 g of the title compound. MS, m/z: 296 (M)+.
Stage #1: Methyl 4-amino-2-methoxybenzoate With hydrogenchloride; sodium nitrite In water at 0℃; for 0.416667h; Stage #2: With iodine; potassium iodide In water; ethyl acetate at -4 - 0℃; for 1h; 110 REFERENCE EXAMPLE 110; 2-Chloro-4-iodo-benzoic acid, methyl ester REFERENCE EXAMPLE 110 2-Chloro-4-iodo-benzoic acid, methyl ester 4-Amino-2-methoxy-benzoic acid methyl ester (22.97 g) was cooled to an internal temperature of -10°C in concentrated hydrochloric acid (110 ml) and stirred as a suspension.. A precooled solution of sodium nitrite (98.71 g) in water (45 ml) was added to this mixture, at such a rate so as to maintain a reaction temperature of less than 0°C. After stirring for 25 minutes at 0 °C the reaction was treated with a solution of potassium iodide (24.44 g) and iodine (18.37 g) in water (50 ml) at such a rate so as to maintain a reaction temperature of less than -4°C. ethyl acetate (100 ml) was added during the addition and the dark mixture was stirred at 0 °C for one hour.. The organic layer was diluted with ethyl acetate and washed well with saturated sodium thiosulfate solution.. The resulting orange solution was washed with brine and dried over anhydrous magnesium sulfate.. The solvent was evaporated invacuo to yield an oil which was purified by suction filtration through silica gel eluding with hexane/ethyl acetate (50/1).. The resulting purified oil solidified on cooling to give 33.71 g of the title compound. MS, m/z: 296 (M)+.
  • 15
  • C9H9N2O3(1+)*Cl(1-) [ No CAS ]
  • [ 145343-76-6 ]
YieldReaction ConditionsOperation in experiment
With iodine; potassium iodide In water at -40 - 0℃; 110 EXAMPLE 110; 2-Chloro-4-iodo-benzoic Acid, Methyl Ester 4-Amino-2-methoxy-benzoic acid methyl ester (22.97 g) was cooled to an internal temperature of -10° C. in concentrated hydrochloric acid (110 ml) and stirred as a suspension. A precooled solution of sodium nitrite (98.71 g) in water (45 ml) was added to this mixture, at such a rate so as to maintain a reaction temperature of less than 0° C. After stirring for 25 minutes at 0° C. the reaction was treated with a solution of potassium iodide (24.44 g) and iodine (18.37 g) in water (50 ml) at such a rate so as to maintain a reaction temperature of less than -40° C. Ethyl acetate (100 ml) was added during the addition and the dark mixture was stirred at 0° C. for one hour. The organic layer was diluted with ethyl acetate and washed well with saturated sodium thiosulfate solution. The resulting orange solution was washed with brine and dried over anhydrous magnesium sulfate. The solvent was evaporated in vacuo to yield an oil which was purified by suction filtration through silica gel eluting with hexane/ethyl acetate (50/1). The resulting purified oil solidified on cooling to give 33.71 g of the title compound. MS, m/z: 296 (M)+.
  • 16
  • [ 145343-76-6 ]
  • [ 158580-98-4 ]
YieldReaction ConditionsOperation in experiment
R.38 Reference Example 38 By proceeding in a similar manner the following compounds were prepared: 4-iodo-2-(N-methyl-N-methylsulphonyl)aminobenzoic acid, m.p. 174-175° C. from 2-chloro-4-iodobenzoic acid;
  • 17
  • [ 145343-76-6 ]
  • [ 156573-32-9 ]
YieldReaction ConditionsOperation in experiment
19.b (b) (b) Synthesis of methyl 2-chloro-4-iodobenzoate In a manner similar to Example 14(b), starting with 13.9 g (49.2 mmol) of 2-chloro-4-iodobenzoic acid, 11.52 g (79%) of the expected methyl ester were obtained in the form of an oil.
52.b (b) (b) Preparation of methyl 2-chloro-4-iodobenzoate Following the basic procedure of Example 50(b), from 13.9 g (49.2 mmol) of 2-chloro-4-iodobenzoic acid, 11.52 g (79%) of the expected methyl ester were obtained in the form of an oil.
22.b (b) (b) Preparation of methyl 2-chloro-4-iodobenzoate Following the basic procedure of Example 16(b), beginning with 13.9 g (49.2 mmol) of 2-chloro-4-iodobenzoic acid, 11.52 g (79%) of the expected methyl ester were obtained in the form of an oil.
  • 18
  • [ 2457-76-3 ]
  • [ 145343-76-6 ]
YieldReaction ConditionsOperation in experiment
(a) Synthesis of 2-chloro-4-iodobenzoic acid In a manner similar to Example 14(a), starting with 10 g (58.3 mmol) of <strong>[2457-76-3]2-chloro-4-aminobenzoic acid</strong>, 14.26 g (86%) of 2-chloro-4-iodobenzoic acid were recovered.
(a) Preparation of 2-chloro-4-iodobenzoic acid Following the basic procedure of Example 50(a), from 10 g (58.3 mmol) of <strong>[2457-76-3]2-chloro-4-aminobenzoic acid</strong>, 14.26 g (86%) of 2-chloro-4-iodobenzoic acid were recovered.
(a) Preparation of 2-chloro-4-iodobenzoic acid Following the basic procedure of Example 16(a), beginning with 10 g (58.3 mmol) of <strong>[2457-76-3]2-chloro-4-aminobenzoic acid</strong>, 14.26 g (86%) of 2-chloro-4-iodobenzoic acid were recovered.
  • 19
  • [ 145343-76-6 ]
  • [ 765-30-0 ]
  • [ 1299483-30-9 ]
YieldReaction ConditionsOperation in experiment
81% Stage #1: 2-chloro-4-iodobenzoic acid With thionyl chloride; N,N-dimethyl-formamide In ethyl acetate Reflux; Stage #2: Cyclopropylamine With pyridine In dichloromethane at 0 - 20℃; 13.1 2-Chloro-4-iodobenzoic acid (3.31 g, 11.7 mmol) was dissolved in ethyl acetate (23 ml), admixed with one drop of N,N-dimethylformamide and thionyl chloride (6.96 g, 59.0 mmol), and heated under reflux overnight. The cooled suspension was concentrated under reduced pressure and taken up in dichloromethane (60 ml). The solution was cooled to 0° C., and pyridine (925 mg, 11.7 mmol) and cyclopropylamine (668 mg, 11.7 mmol) were added dropwise. The reaction mixture was warmed up to room temperature and stirred overnight. Then it was washed with hydrochloric acid (1 M), dried over sodium sulphate, filtered and concentrated to dryness under reduced pressure.Yield: 3.06 g (81% of theory).HPLC-MS: logP=2.13; mass (m/z): 321.9 (M+H)+; 1H NMR (CD3CN) 0.53-0.57 (m, 2H), 0.72-0.77 (m, 2H), 2.77-2.83 (m, 1H), 6.87 (br. s, 1H), 7.16 (d, 1H), 7.71 (d, 1H), 7.84 (s, 1H).
  • 20
  • [ 145343-76-6 ]
  • [ 1299483-31-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: N,N-dimethyl-formamide; thionyl chloride / ethyl acetate / Reflux 1.2: 0 - 20 °C 2.1: diisopropylamine; copper(l) iodide / bis-triphenylphosphine-palladium(II) chloride / N,N-dimethyl-formamide / -10 - 20 °C 2.2: 20 °C
  • 21
  • [ 145343-76-6 ]
  • [ 1299482-95-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: N,N-dimethyl-formamide; thionyl chloride / ethyl acetate / Reflux 1.2: 0 - 20 °C 2.1: diisopropylamine; copper(l) iodide / bis-triphenylphosphine-palladium(II) chloride / N,N-dimethyl-formamide / -10 - 20 °C 2.2: 20 °C 3.1: quinoline / 5 % Pd/CaCO3 / methanol / 120 h
  • 22
  • [ 145343-76-6 ]
  • [ 1260654-93-0 ]
YieldReaction ConditionsOperation in experiment
100% Stage #1: 2-chloro-4-iodobenzoic acid With borane-THF In tetrahydrofuran at 0 - 20℃; Stage #2: With sodium hydrogencarbonate In tetrahydrofuran; water 24.1 2-Chloro-4-iodobenzoic acid (5.0 g, 18 mmol) was dissolved in tetrahydrofuran (7 mL), and a solution of a borane-tetrahydrofuran complex in tetrahydrofuran (1 M, 21 mL, 23 mmol) was added at 0° C., followed by stirring at room temperature for 3 days. Water and a saturated aqueous sodium hydrogencarbonate solution were added to the reaction solution, followed by extraction with ethyl acetate. The organic layer was washed with a saturated aqueous sodium chloride solution, and dried over anhydrous sodium sulfate, and subsequently the solvent was distilled off under reduced pressure to afford (2-chloro-4-iodophenyl)methanol (4.8 g, 18 mmol) as a white solid (quantitative yield).
  • 23
  • [ 145343-76-6 ]
  • [ 1124-19-2 ]
  • [ 5728-40-5 ]
YieldReaction ConditionsOperation in experiment
97.9% With potassium hydroxide at 40℃; for 24h;
  • 24
  • [ 145343-76-6 ]
  • [ 1426833-15-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: thionyl chloride / 3 h / 60 °C 2: trichlorophosphate / 1,4-dioxane / 1.5 h / 90 °C
  • 25
  • [ 145343-76-6 ]
  • [ 79-19-6 ]
  • [ 1388028-93-0 ]
YieldReaction ConditionsOperation in experiment
86% With trichlorophosphate at 20 - 78℃; for 22h; Inert atmosphere; Cooling with ice; Sonication; 70.1 Step 1:5-(2-Chloro-4-iodophenyl)-1,3,4-thiadiazol-2-amine Step 1: 5-(2-Chloro-4-iodophenyl)-1,3,4-thiadiazol-2-amine A stirred mixture of 2-chloro-4-iodobenzoic acid (2 g, 7.08 mmol) and hydrazinecarbothioamide (0.968 g, 10.62 mmol) was cooled under nitrogen in an ice bath. POCl3 (1.98 mL, 21.24 mmol) was added drop-wise and the reaction mixture was heated at 78° C. for 3 hours. The reaction mixture was cooled in an ice bath before quenching by addition of ice water (50 mL). The resulting solid/cake was sonicated for 1 hour to give a free stirring suspension. This material was left to slurry at room temperature for ˜18 hours then filtered under vacuum and rinsed with water to afford the crude product as a pale yellow/orange solid. The solid was re-suspended in saturated NaHCO3(aq) (50 mL), slurried at room temperature for 2 hours, then collected by vacuum filtration to afford the title compound as a pale yellow solid (2.05 g, 86% yield). LC-MS: Rt 1.20 min; MS m/z 337.8 [M]+ [Method A]. 1H NMR (400 MHz, DMSO-d6) δ ppm 8.01 (d, J=1.52 Hz, 1H), 7.76-7.82 (m, 2H), 7.50 (s, 2H).
  • 26
  • [ 145343-76-6 ]
  • [ 1620515-99-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: trichlorophosphate / 22 h / 20 - 78 °C / Inert atmosphere; Cooling with ice; Sonication 2: tert.-butylnitrite; copper(ll) bromide / acetonitrile / 18 h / 20 °C / Inert atmosphere
  • 27
  • [ 145343-76-6 ]
  • [ 1620516-00-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: trichlorophosphate / 22 h / 20 - 78 °C / Inert atmosphere; Cooling with ice; Sonication 2: tert.-butylnitrite; copper(ll) bromide / acetonitrile / 18 h / 20 °C / Inert atmosphere 3: 1-methyl-pyrrolidin-2-one / 19 h / 120 °C
  • 28
  • [ 145343-76-6 ]
  • [ 1620515-36-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: trichlorophosphate / 22 h / 20 - 78 °C / Inert atmosphere; Cooling with ice; Sonication 2: tert.-butylnitrite; copper(ll) bromide / acetonitrile / 18 h / 20 °C / Inert atmosphere 3: 1-methyl-pyrrolidin-2-one / 19 h / 120 °C 4: 2-(2'-pyridyl)benzimidazole; caesium carbonate; copper(l) iodide / N,N-dimethyl-formamide / 18 h / 90 °C / Inert atmosphere
  • 29
  • [ 96-43-5 ]
  • [ 145343-76-6 ]
  • 2-chloro-5-(3-chloro-5-iodophenyl)thiophene [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; lithium carbonate; silver carbonate In N,N-dimethyl-formamide at 100 - 140℃; for 30h; Inert atmosphere; Glovebox; Schlenk technique;
  • 30
  • [ 145343-76-6 ]
  • tert-butyl 2-chloro-4-(4-(2-hydroxyethyl)-1H-pyrazol-1-yl)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: 1,1'-carbonyldiimidazole / N,N-dimethyl-formamide / 0.5 h / 40 °C 1.2: 40 °C 2.1: potassium phosphate; copper(l) iodide; (R,R)-N,N'-dimethyl-1,2-diaminocyclohexane / dimethyl sulfoxide / 1 h / 50 °C / Inert atmosphere
  • 31
  • [ 145343-76-6 ]
  • 2-chloro-4-(4-(2-hydroxyethyl)-1H-pyrazol-1-yl)benzoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: 1,1'-carbonyldiimidazole / N,N-dimethyl-formamide / 0.5 h / 40 °C 1.2: 40 °C 2.1: potassium phosphate; copper(l) iodide; (R,R)-N,N'-dimethyl-1,2-diaminocyclohexane / dimethyl sulfoxide / 1 h / 50 °C / Inert atmosphere 3.1: hydrogenchloride / 1,4-dioxane / 3 h / 70 °C
  • 32
  • [ 145343-76-6 ]
  • tert-butyl 2-chloro-4-(4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: 1,1'-carbonyldiimidazole / N,N-dimethyl-formamide / 0.5 h / 40 °C 1.2: 40 °C 2.1: copper(l) iodide; (R,R)-N,N'-dimethyl-1,2-diaminocyclohexane; sodium L-ascorbate; sodium azide / water; dimethyl sulfoxide / 15 h / 20 °C / Inert atmosphere
Multi-step reaction with 2 steps 1.1: 1,1'-carbonyldiimidazole / N,N-dimethyl-formamide / 0.5 h / 40 °C 1.2: 40 °C 2.1: copper(l) iodide; trans-N,N'-dimethyl-1,2-cyclohexyldiamine; sodium azide; sodium L-ascorbate / water; dimethyl sulfoxide / 15 h / 20 °C / Inert atmosphere
  • 33
  • [ 145343-76-6 ]
  • 2-chloro-4-(4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl)benzoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: 1,1'-carbonyldiimidazole / N,N-dimethyl-formamide / 0.5 h / 40 °C 1.2: 40 °C 2.1: copper(l) iodide; (R,R)-N,N'-dimethyl-1,2-diaminocyclohexane; sodium L-ascorbate; sodium azide / water; dimethyl sulfoxide / 15 h / 20 °C / Inert atmosphere 3.1: trifluoroacetic acid / dichloromethane / 15 h / 20 °C 3.2: 1 h / 20 °C
Multi-step reaction with 3 steps 1.1: 1,1'-carbonyldiimidazole / N,N-dimethyl-formamide / 0.5 h / 40 °C 1.2: 40 °C 2.1: copper(l) iodide; trans-N,N'-dimethyl-1,2-cyclohexyldiamine; sodium azide; sodium L-ascorbate / water; dimethyl sulfoxide / 15 h / 20 °C / Inert atmosphere 3.1: trifluoroacetic acid / dichloromethane / 15 h / 20 °C
  • 34
  • [ 145343-76-6 ]
  • tert-butyl 2-chloro-4-(9H-purin-9-yl)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: 1,1'-carbonyldiimidazole / N,N-dimethyl-formamide / 0.5 h / 40 °C 1.2: 40 °C 2.1: copper(l) iodide; (R,R)-N,N'-dimethyl-1,2-diaminocyclohexane; caesium carbonate / 1,4-dioxane / 8 h / 100 °C / Inert atmosphere
  • 35
  • [ 145343-76-6 ]
  • [ 628692-15-9 ]
  • 2-chloro-4-(2-methoxypyrimidin-5-yl)benzoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In water; N,N-dimethyl-formamide; at 100℃; for 14h; Step A. 2-Chloro-4-(2-methoxypyrimidin-5 -yl)benzoic acid A suspension of 2-chloro-4-iodobenzoic acid (300 mg, 1.1 mmol), <strong>[628692-15-9](2-methoxypyrimidin-5-yl)boronic acid</strong> (330 mg, 2.1 mmol), Pd(PPh3)4 (120 mg, 0.11 mmol) and K2C03 (0.44 g, 3.2 mmol) in DMF (3.6 mL) and H20 (0.6 mL) was stirred at 100 °C for 14 hours. The reaction was cooled to RT and filtered with Celite and it was washed with water. The filtrate was washed with dichloromethane. The aqueous layer was neutralized by iN aq. HC1 to pH 7 to afford a precipitate. The precipitate was collected and dried to give the title compound.MS (ESI) mlz = 265, 267 (M+H)?H NMR (400 MHz, DMSO-d6) oe: 9.03 (2H, s), 7.97 (1H, d, J = 1.8 Hz), 7.88 (1H, d, J = 8.2 Hz), 7.80 (1H, dd, J = 7.8, 1.8 Hz), 3.98 (3H, s)
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In water; N,N-dimethyl-formamide; at 100℃; for 14h; A suspension of 2-chloro-4-iodobenzoic acid (300 mg, 1.1 mmol), (0868) <strong>[628692-15-9](2-methoxypyrimidin-5-yl)boronic acid</strong> (330 mg, 2.1 mmol), Pd(PPh3)4 (120 mg, 0.11 mmol) and K2C03 (0.44 g, 3.2 mmol) in DMF (3.6 mL) and H20 (0.6 mL) was stirred at 100 °C for 14 hours. The reaction was cooled to RT and filtered with Celite and it was washed with water. The filtrate was washed with dichloromethane. The aqueous layer was neutralized by IN aq. HCl to pH 7 to afford a precipitate. The precipitate was collected and dried to give the title compound. MS (ESI) m/z = 265, 267 (M+H) (0869) 1H NMR (400 MHz, OMSO-d6) delta (ppm): 9.03 (2H, s), 7.97 (1H, d, J = 1.8 Hz), 7.88 (1H, d, J = 8.2 Hz), 7.80 (1H, dd, J = 7.8, 1.8 Hz), 3.98 (3H, s)
  • 36
  • [ 1025708-31-9 ]
  • [ 145343-76-6 ]
  • 2-chloro-4-(2-cyanopyrimidin-5-yl)benzoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium phosphate In 1,2-dimethoxyethane; water at 100℃; for 2h; 22.A Step A. 2-Chloro-4-(2-cyanopyrimidin-5 -yl)benzoic acid Step A. 2-Chloro-4-(2-cyanopyrimidin-5 -yl)benzoic acidA mixture of 2-chloro-4-iodobenzoic acid (0.28 g, 0.99 mmol),5 -(4,4,5,5 -tetramethyl- 1,3 ,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile (0.41 g, 1.8 mmol), andK3P04 (0.64 g, 3.0 mmol) in DME (4.2 mL) and water (1.4 mL) was stirred at 100 °C for 2 h.After cooling the mixture, it was diluted with water and CH2C12 and filtered. The aqueous layerwas washed with CH2C12 and neutralized with iN aq. HC1. The precipitate was collected and dried to give the title compound. MS (ESI) mlz = 260, 262 (M+H)‘H NMR (300 MHz, DMSO-d6) (5 (ppm): 9.46 (2H, s), 8.15 (1H, d, J= 1.4 Hz), 8.00-7.89 (2H,m)
With potassium phosphate In 1,2-dimethoxyethane; water at 100℃; for 2h; 17.A Step A. 2-Chloro-4-(2-cyanopyrimidin-5-yl)benzoic acid A mixture of 2-chloro-4-iodobenzoic acid (0.28 g, 0.99 mmol), (0992) 5-(4,4,5,5-tetramethyl-l ,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile (0.41 g, 1.8 mmol), and K3PO4 (0.64 g, 3.0 mmol) in DME (4.2 mL) and water (1.4 mL) was stirred at 100 °C for 2 h. After cooling the mixture, it was diluted with water and CH2CI2 and filtered. The aqueous layer was washed with CH2CI2 and neutralized with IN aq. HC1. The precipitate was collected and dried to give the title compound. MS (ESI) m/z = 260, 262 (M+H) (0993) 1H NMR (300 MHz, OMSO-d6) δ (ppm): 9.46 (2H, s), 8.15 (1H, d, J = 1.4 Hz), 8.00-7.89 (2H, m)
  • 37
  • [ 145343-76-6 ]
  • [ 75-65-0 ]
  • tert-butyl 2-chloro-4-iodobenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: 2-chloro-4-iodobenzoic acid With 1,1'-carbonyldiimidazole In N,N-dimethyl-formamide at 40℃; for 0.5h; Stage #2: <i>tert</i>-butyl alcohol With 1,8-diazabicyclo[5.4.0]undec-7-ene In N,N-dimethyl-formamide at 40℃; 26.A Step A. tert-Butyl 2-chloro-4-iodobenzoate Step A. tert-Butyl 2-chloro-4-iodobenzoateTo a solution of 2-chloro-4-iodobenzoic acid (3.5 mmol, 1.0 g) in DMF (5 mL) was added CDI(5.3 mmol, 0.86 g) and the mixture was stirred at 40 °C for 30 mm. To the mixture, t-BuOH (11mmol, 1.0 mL) and 1,8-diazabicyclo[5.4.0] undec-7-ene (5.3 mmol, 0.8 mL) were added and themixture was stirred at 40 °C overnight. The mixture was diluted with TBME, and washed with water and brine. The mixture was dried over Na2504, and the solvent was removed under reduced pressure. The residue was purified by silica-gel column chromatography (0-15% EtOAc in heptane) to give the title compound. MS (ESI) mlz = 361, 363 (M+Na)
Stage #1: 2-chloro-4-iodobenzoic acid With 1,1'-carbonyldiimidazole In N,N-dimethyl-formamide at 40℃; for 0.5h; Stage #2: <i>tert</i>-butyl alcohol With 1,8-diazabicyclo[5.4.0]undec-7-ene In N,N-dimethyl-formamide at 40℃; 14.A Step A. fert-Butyl 2-chloro-4-iodobenzoate To a solution of 2-chloro-4-iodobenzoic acid (3.5 mmol, 1.0 g) in DMF (5 mL) was added CDI (5.3 mmol, 0.86 g) and the mixture was stirred at 40 °C for 30 min. Thereto were added t-BuOH (11 mmol, 1.0 mL) and l,8-diazabicyclo[5.4.0] undec-7-ene (5.3 mmol, 0.8 mL) and the mixture was further stirred under heating at 40 °C overnight. The mixture was diluted with TBME, and washed successively with water (3 times) and brine. The mixture was dried over Na2S04, and the solvent was evaporated under reduced pressure to give a crude product. The residue was purified by column chromatography (0-15% EtOAc in heptane) to give the title compound. (0933) MS (ESI) m/z = 361, 363 (M+H)
  • 38
  • [ 145343-76-6 ]
  • tert-butyl 2-chloro-4-(4-(2-hydroxyethyl)-1H-imidazol-1-yl)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: 1,1'-carbonyldiimidazole / N,N-dimethyl-formamide / 0.5 h / 40 °C 1.2: 40 °C 2.1: copper(l) iodide; potassium phosphate; trans-N,N'-dimethyl-1,2-cyclohexyldiamine / dimethyl sulfoxide / 2 h / 20 - 50 °C / Inert atmosphere
  • 39
  • [ 145343-76-6 ]
  • 2-chloro-4-(4-(2-hydroxyethyl)-1H-imidazol-1-yl)benzoic acid hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: 1,1'-carbonyldiimidazole / N,N-dimethyl-formamide / 0.5 h / 40 °C 1.2: 40 °C 2.1: copper(l) iodide; potassium phosphate; trans-N,N'-dimethyl-1,2-cyclohexyldiamine / dimethyl sulfoxide / 2 h / 20 - 50 °C / Inert atmosphere 3.1: hydrogenchloride / 1,4-dioxane / 15 h / 70 °C
  • 40
  • [ 145343-76-6 ]
  • ethyl 2-chloro-4-((4,4-dimethylthiochroman-6-yl)ethynyl)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sulfuric acid / 5 h / 0 °C / Inert atmosphere; Reflux 2: triethylamine; bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide / N,N-dimethyl-formamide / 8 h / 80 °C / Inert atmosphere
  • 41
  • [ 145343-76-6 ]
  • ethyl 2-chloro-4-((4,4-dimethyl-1-oxothiochroman-6-yl)ethynyl)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: sulfuric acid / 5 h / 0 °C / Inert atmosphere; Reflux 2: triethylamine; bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide / N,N-dimethyl-formamide / 8 h / 80 °C / Inert atmosphere 3: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 3 h / 0 - 20 °C
  • 42
  • [ 145343-76-6 ]
  • 2-chloro-4-((4,4-dimethylthiochroman-6-yl)ethynyl)benzoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: sulfuric acid / 5 h / 0 °C / Inert atmosphere; Reflux 2: triethylamine; bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide / N,N-dimethyl-formamide / 8 h / 80 °C / Inert atmosphere 3: ethanol; sodium ethanolate / 20 °C
  • 43
  • [ 64-17-5 ]
  • [ 145343-76-6 ]
  • ethyl 2-chloro-4-iodobenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
89% With sulfuric acid at 0℃; for 5h; Inert atmosphere; Reflux; 69 Embodiment 69
ethyl 2-chloro-4-iodobenzoate
Embodiment 69 ethyl 2-chloro-4-iodobenzoate 2-Chloro-4-iodobenzoic acid (1.0g, 3.55mmol) was added to a flask, followed by addition of 7mL anhydrous ethanol under argon atmosphere. The mixture was cooled to 0°C under an ice bath, then 0.4mL concentrated sulfuric acid was added dropwise. After completion of the dropwise addition, the reaction solution was heated to reflux and stirred for 5 h, meanwhile TLC was used to monitor the reaction. After completion of the reaction, the reaction solution was cooled to room temperature, treated with 1mol/L sodium hydroxide to neutralize sulfuric acid to make a neutral solution, then washed with saturated sodium bicarbonate solution and saturated sodium chloride solution. The organic phase was dried over anhydrous sodium sulfate, filtered, dried, and purified by flash column chromatography (PE:EtOAc = 7:1) to give ethyl 2-chloro-4-iodobenzoate (0.98g, 89%). 1H NMR (500 MHz, CDCl3) δ 7.82 (d, J = 1.6 Hz, 1H), 7.65 (dd, J = 8.2, 1.6 Hz, 1H), 7.52 (d, J = 8.2 Hz, 1H), 4.38 (q, J = 7.1 Hz, 2H), 1.39 (t, J = 7.2 Hz, 3H). 13C NMR (126 MHz, CDCl3) δ 165.22, 139.57, 135.95, 134.63, 132.47, 129.91, 98.35, 61.87, 14.32. ESI(+)-MS: 311.3 [M+1]+.
  • 44
  • [ 145343-76-6 ]
  • [ 56363-84-9 ]
YieldReaction ConditionsOperation in experiment
87% With copper(I) oxide; 1D-1-O-Methyl-muco-inostol; sodium hydroxide; In water; at 100℃; for 6.0h; In a 100 mL hydrothermal synthesis reactor, sodium hydroxide (3 mmol) and water (5 mL) were added.After stirring and stirring, 4-iodo-2-chlorobenzoic acid (0.5 mmol) was added.Cuprous oxide (0.05 mmol), saponin (0.05 mmol),The reaction was uniformly stirred at 100 C for 6 hours, and after cooling, the pH was adjusted to 2 with dilute hydrochloric acid.It was extracted with ethyl acetate, and the extract was concentrated and then subjected to column chromatography.2-Chloro-4-hydroxybenzoic acid, 75.0 mg, yield 87%.
  • 46
  • [ 145343-76-6 ]
  • 5-methyl-2-(piperazin-1-yl)oxazolo[4,5-b]pyridine [ No CAS ]
  • (2-chloro-4-iodophenyl)(4-(5-methyloxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl)methanone [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: 5-methyl-2-(piperazin-1-yl)oxazolo[4,5-b]pyridine With triethylamine In N,N-dimethyl-formamide at 20℃; for 0.166667h; Stage #2: 2-chloro-4-iodobenzoic acid In N,N-dimethyl-formamide at 20℃; for 17h; C.24 1-[(3-Chloro-5-iodophenyl)carbonyl]-4-{5-methyl-[1,3]oxazolo[4,5-b]pyridin-2- yl}piperazine General procedure: To a solution of 1-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazine, trifluoroacetic acid (550 mg, 1.66 mmol) in DMF (5 mL) was added triethylamine (0.92 mL, 6.62 mmol) and stirred for 10 minutes at r.t., followed by the addition of 3-chloro-5-iodobenzoic acid (468 mg, 1.66 mmol) and HATU (944 mg, 2.48 mmol). The mixture was then stirred for 17 h at the same temperature. The reaction mixture was diluted with EtOAc (50 mL), and water (50 mL). The solid part was filtered and washed with EtOAc and dried in vacuo providing the title compound (710 mg, 89%) as an off white solid. MS (ESI): m/z = 482.6 [M+H]+
  • 47
  • [ 145343-76-6 ]
  • [ 610-96-8 ]
  • methyl 2-chloro-4-(2-methylallyl)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium carbonate / acetone / 5 h / 0 - 60 °C 2: cesium fluoride / acetonitrile / 24 h / -78 - 25 °C / Irradiation; Sealed tube; Inert atmosphere
  • 48
  • [ 145343-76-6 ]
  • [ 74-88-4 ]
  • [ 156573-32-9 ]
YieldReaction ConditionsOperation in experiment
96% With potassium carbonate In acetone at 0 - 60℃; for 5h;
  • 49
  • C7H4ClN2O2(1+)*BF4(1-) [ No CAS ]
  • [ 145343-76-6 ]
YieldReaction ConditionsOperation in experiment
1.56 g With potassium iodide In water; N,N-dimethyl-formamide for 1h; 7 Example 7 Preparation of 4-iodo-2-chlorobenzoic acid Weigh 2.9g 4-amino-2-chlorobenzoic acid (17mmol), mix with 7mL sulfuric acid (30%), cool to 05, and slowly add 1.29g sodium nitrite (18.7mmol) dropwise under stirring conditions The solution in 5 mL of water was added and stirred for 40 minutes after the addition was completed, 0.16 g of urea was added, and stirring was continued for 20 minutes, and then 2.2 g of sodium tetrafluoroborate was added. A large amount of white precipitate appeared. After 40 minutes of reaction, it was filtered to obtain a white solid. Dissolve it in N,N-diethylformamide, slowly add dropwise to a 10mL aqueous solution of 2.26g potassium iodide under stirring conditions, a light yellow precipitate is formed, after the addition is complete, continue the reaction for one hour, and then filter with suction to obtain a solid After vacuum drying for 10 hours, a light yellow solid powder was obtained, the yield was 1.56 g, and the yield was 58%.
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