Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 29682-41-5 | MDL No. : | MFCD00001036 |
Formula : | C6H3Cl2I | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SBHVNORGKIPGCL-UHFFFAOYSA-N |
M.W : | 272.90 | Pubchem ID : | 122452 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 49.18 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.94 cm/s |
Log Po/w (iLOGP) : | 2.38 |
Log Po/w (XLOGP3) : | 4.26 |
Log Po/w (WLOGP) : | 3.6 |
Log Po/w (MLOGP) : | 4.37 |
Log Po/w (SILICOS-IT) : | 4.11 |
Consensus Log Po/w : | 3.74 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.71 |
Solubility : | 0.00533 mg/ml ; 0.0000195 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -3.97 |
Solubility : | 0.0291 mg/ml ; 0.000107 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.58 |
Solubility : | 0.00719 mg/ml ; 0.0000264 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.16 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319 | Packing Group: | N/A |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
59% | With hydrogenchloride; N,N,N,N,N,N-hexamethylphosphoric triamide; In tetrahydrofuran; pentane; | Alternatively, to a solution of <strong>[29682-41-5]2,5-dichloro-iodobenzene</strong> (3.1 g, 11.4 mmol), hexamethylphosphoramide (6.6 ml) and tetrahydrofuran (20 ml), cooled to -78 C., was added a solution of tert-butyl lithium in pentane (1.7 M, 8.7 ml, 14.8 mmol) over 20 minutes. After stirring at -78 C. for 3 hours, a solution of cyanuric chloride (3.14 g, 17.1 mmol) in tetrahydrofuran (15 ml) was added over 15 minutes. After stirring at -78 C. for 1 hour, the mixture was warmed to -20 C. over 30 minutes. The reaction was quenched by slow addition of hydrochloric acid (1 M, 20 ml). The mixture was diluted with water (50 ml) and extracted with dichloromethane (3*40 ml). The combined extracts were washed with water (2*50 ml), dried over sodium sulfate, and concentrated under reduced pressure. The residue was purified by flash chromatography on silica gel eluding with dichloromethane-hexane (3:5) to provide 2,4-dichloro-6-(2,5-dichloro-phenyl)-[1,3,5]triazine (1.98 g, 59% yield). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
copper(I) iodide; In diethylamine; | EXAMPLE 18 5-(2,5-Dichlorophenyl)pent-4-yn-1-ol A solution of <strong>[29682-41-5]1,4-dichloro-2-iodobenzene</strong> (20.0 g, 73.3 mmol), 4-pentyn-1-ol (6.17 g, 73.3 mmol), bistriphenylphosphine(Pd II) chloride (1.03 g, 1.47 mmol), and copper(I) iodide (0.14 g, 0.733 mmol) in 400 ml of diethylamine was stirred under nitrogen for three days. This was diluted with dichloromethane and the oily layer was adsorbed onto silica gel and eluted with hexanes-ethyl acetate (5:1) to give 5-(2,5-dichloro-phenyl)pent-4-yn-1-ol, 13.7 g (82%); NMR (CDCl3) delta1.9 (m,2H), 2.6 (t,2H), 3.85 (t,2H), 7.2 (dd,1H), 7.28 (m,1H), 7.4 (d,2H). | |
copper(I) iodide; In diethylamine; | REFERENCE EXAMPLE 1 5-(2,5-dichlorophenyl)pent-4-yn-1-ol A solution of <strong>[29682-41-5]1,4-dichloro-2-iodobenzene</strong> (20.0 g, 73.3 mmol), 4-pentyn-1-ol (6.17 g, 73.3 mmol), bistriphenylphosphine(Pd II) chloride (1.03 g, 1.47 mmol), and copper(I) iodide (0.14 g, 0.733 mmol) in 400 ml of diethylamine was stirred under nitrogen for three days. This was diluted with dichloromethane and the oily layer was adsorbed onto silica gel and eluted with hexanes-ethyl acetate (5:1)to give 5-(2,5-dichlorophenyl)-pent-4-yn-1-ol, 13.7 g (82%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | With potassium phosphate;palladium diacetate; triphenylphosphine; In water; acetonitrile; at 50℃; for 20h; | In a 20 mL vial, acetonitrile (4 mL) and water (1 mL) were sparged with nitrogen for 1 minute. Potassium phosphate (0.42 g, 1.97 mmol, 2.0 equiv), triphenylphosphine (26 mg, 0.098 mmol, 0.1 equiv), <strong>[29682-41-5]1,4-dichloro-2-iodobenzene</strong> (0.133 mL, 0.98 mmol, 1.0 equiv), 5-fluoro-2-hydroxy-phenylboronic acid (0.23 g, 1.48 mmol, 1.5 equiv), and palladium acetate (11 mg, 0.049 mmol, 0.05 equiv) were added sequentially. The reaction was sealed under a nitrogen atmosphere and heated to 50° C. for 20 h. After removal of acetonitrile solvent by rotary evaporation, the reaction mixture was diluted with water (10 mL) and extracted with CH2Cl2 (10 mL). The organic layer was washed with water (10 mL) and saturated (satd.) aqueous (aq.) NaCl (10 mL), dried over Na2SO4, and concentrated. The crude product was purified by silica gel column chromatography (eluent: 0-70percent CH2Cl2 in hexanes). The product was obtained as a colorless oil (210 mg, 83percent). 1H NMR (600 MHz, CDCl3, delta): 7.44 (d, J=9.3 Hz, 1H), 7.34-32 (m, 2H), 7.10 (dd, J=8.4, 6.4 Hz, 1H), 6.74-6.70 (m, 2H), 4.97 (br s, 1H); 13C NMR (150 MHz, CDCl3, delta): 163.6 (d, J=247.4 Hz), 153.7 (d, J=12.0 Hz), 136.5, 133.1, 132.5, 132.1, 131.6 (d, J=10.1 Hz), 131.2, 129.8, 121.0 (d, J=3.3 Hz), 107.9 (d, J=21.7 Hz), 103.7 (d, J=24.9 Hz); MS (EI+): calculated for C12H7Cl2FO, 256.0; m/z found, 255.9 [M*+]. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | With tetra(n-butyl)ammonium hydrogensulfate; triethylamine;palladium diacetate; triphenylphosphine; In water; acetonitrile; at 20℃; for 3h; | Synthesis of 2,4-chloro-1-p-tolylethynylbenzene (compound 1e) To a mixture of palladium diacetate (42.6 mg, 0.19 mmol), triphenylphosphine (99.7 mg, 0.38 mmol), CH3CN (8.6 mL) and H2O (0.9 mL) in a Schlenk tube was added under nitrogen a well-stirred mixture of 1-ethynyl-4-methylbenzene (0.24 mL, 1.9 mmol), <strong>[29682-41-5]1,4-dichloro-2-iodobenzene</strong> (0.51 mL, 3.8 mmol), triethylamine (0.66 mL, 4.7 mmol), tetrabutylammonium hydrogen sulfate (645.1 mg, 1.9 mmol), CH3CN (8.6 mL) and H2O (0.9 mL). The reaction was stirred at room temperature for 3 h. The mixture was then hydrolyzed by H2O (15 mL) and extracted with Et2O (3 X 15 mL). The combined organic extracts were dried over MgSO4 Evaporation of the solvent under reduced pressure afforded a solid, which was purified by column chromatography (cyclohexane) and recrystallized from cyclohexane to give the alkyne 1e. White solid (491.2 mg, 99%); m.p. 69-71 C. 1H NMR (200 MHz, CDCl3, 25 C): delta = 7.57 (d, 4J3,5 = 2.6 Hz, 1 H, H-3), 7.51 (d, 3Jo,m = 8.2 Hz, 2 H, Ho), 7.37 (d, 3J5,6 = 8.5 Hz, 1 H, H-6), 7.24 (dd, 3J5,6 = 8.5 Hz, 4J3,5 = 2.6 Hz, 1 H, H-5), 7.21 (d, 3Jo,m = 8.2 Hz, 2 H, Hm), 2.42 (s, 3 H, CH3) ppm; 13C NMR (50 MHz, CDCl3, 25 C): delta = 139.1 (C-2), 134.0 (Cp), 132.4 (C-6), 132.1 (C-4), 131.6 (Co), 130.1 (C-3), 129.0 (Cm), 128.9 (C-5), 124.7 (C-1), 119.2 (Cipso), 95.9 (C-1'), 84.3 (C-2'), 21.4 (CH3) ppm. EI-MS: m/z (%) = 264 (21), 262 (88), 260 (100) [M+]; 225 (30) [M+-35]; 189 (75) [M+-71]. C15H10Cl2 (261.15): caldc. C 68.99, H 3.86; found C 69.07, H 4.12. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In water; toluene; | 1.1) 1,4-Dichloro-2-cyclopropylbenzene 2 20 g (73 mmol) of <strong>[29682-41-5]1,4-dichloro-2-iodobenzene</strong>, 9.4 g (110 mmol) of cyclopropylboronic acid, 32 g (147 mmol) of potassium phosphate, 421 mg (0.7 mmol) of bis(dibenzylideneacetone)palladium(0) (Pd(dba)2) and 1096 mg (1.5 mmol) of 1,2,3,4,5-pentaphenyl-1-(di-t-butylphosphine)ferrocene (CTC-Q-PHOS) are dissolved in 600 ml of toluene and heated at 100 C. overnight. 100 ml of water are added to the cooled solution, and the mixture is extracted twice with toluene (100 ml). The combined organic phases are washed with water, dried over sodium sulfate and evaporated in vacuo. The residue is purified by column chromatography, giving the title compound as a colourless solid. |
Tags: 29682-41-5 synthesis path| 29682-41-5 SDS| 29682-41-5 COA| 29682-41-5 purity| 29682-41-5 application| 29682-41-5 NMR| 29682-41-5 COA| 29682-41-5 structure
Precautionary Statements-General | |
Code | Phrase |
P101 | If medical advice is needed,have product container or label at hand. |
P102 | Keep out of reach of children. |
P103 | Read label before use |
Prevention | |
Code | Phrase |
P201 | Obtain special instructions before use. |
P202 | Do not handle until all safety precautions have been read and understood. |
P210 | Keep away from heat/sparks/open flames/hot surfaces. - No smoking. |
P211 | Do not spray on an open flame or other ignition source. |
P220 | Keep/Store away from clothing/combustible materials. |
P221 | Take any precaution to avoid mixing with combustibles |
P222 | Do not allow contact with air. |
P223 | Keep away from any possible contact with water, because of violent reaction and possible flash fire. |
P230 | Keep wetted |
P231 | Handle under inert gas. |
P232 | Protect from moisture. |
P233 | Keep container tightly closed. |
P234 | Keep only in original container. |
P235 | Keep cool |
P240 | Ground/bond container and receiving equipment. |
P241 | Use explosion-proof electrical/ventilating/lighting/equipment. |
P242 | Use only non-sparking tools. |
P243 | Take precautionary measures against static discharge. |
P244 | Keep reduction valves free from grease and oil. |
P250 | Do not subject to grinding/shock/friction. |
P251 | Pressurized container: Do not pierce or burn, even after use. |
P260 | Do not breathe dust/fume/gas/mist/vapours/spray. |
P261 | Avoid breathing dust/fume/gas/mist/vapours/spray. |
P262 | Do not get in eyes, on skin, or on clothing. |
P263 | Avoid contact during pregnancy/while nursing. |
P264 | Wash hands thoroughly after handling. |
P265 | Wash skin thouroughly after handling. |
P270 | Do not eat, drink or smoke when using this product. |
P271 | Use only outdoors or in a well-ventilated area. |
P272 | Contaminated work clothing should not be allowed out of the workplace. |
P273 | Avoid release to the environment. |
P280 | Wear protective gloves/protective clothing/eye protection/face protection. |
P281 | Use personal protective equipment as required. |
P282 | Wear cold insulating gloves/face shield/eye protection. |
P283 | Wear fire/flame resistant/retardant clothing. |
P284 | Wear respiratory protection. |
P285 | In case of inadequate ventilation wear respiratory protection. |
P231 + P232 | Handle under inert gas. Protect from moisture. |
P235 + P410 | Keep cool. Protect from sunlight. |
Response | |
Code | Phrase |
P301 | IF SWALLOWED: |
P304 | IF INHALED: |
P305 | IF IN EYES: |
P306 | IF ON CLOTHING: |
P307 | IF exposed: |
P308 | IF exposed or concerned: |
P309 | IF exposed or if you feel unwell: |
P310 | Immediately call a POISON CENTER or doctor/physician. |
P311 | Call a POISON CENTER or doctor/physician. |
P312 | Call a POISON CENTER or doctor/physician if you feel unwell. |
P313 | Get medical advice/attention. |
P314 | Get medical advice/attention if you feel unwell. |
P315 | Get immediate medical advice/attention. |
P320 | |
P302 + P352 | IF ON SKIN: wash with plenty of soap and water. |
P321 | |
P322 | |
P330 | Rinse mouth. |
P331 | Do NOT induce vomiting. |
P332 | IF SKIN irritation occurs: |
P333 | If skin irritation or rash occurs: |
P334 | Immerse in cool water/wrap n wet bandages. |
P335 | Brush off loose particles from skin. |
P336 | Thaw frosted parts with lukewarm water. Do not rub affected area. |
P337 | If eye irritation persists: |
P338 | Remove contact lenses, if present and easy to do. Continue rinsing. |
P340 | Remove victim to fresh air and keep at rest in a position comfortable for breathing. |
P341 | If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing. |
P342 | If experiencing respiratory symptoms: |
P350 | Gently wash with plenty of soap and water. |
P351 | Rinse cautiously with water for several minutes. |
P352 | Wash with plenty of soap and water. |
P353 | Rinse skin with water/shower. |
P360 | Rinse immediately contaminated clothing and skin with plenty of water before removing clothes. |
P361 | Remove/Take off immediately all contaminated clothing. |
P362 | Take off contaminated clothing and wash before reuse. |
P363 | Wash contaminated clothing before reuse. |
P370 | In case of fire: |
P371 | In case of major fire and large quantities: |
P372 | Explosion risk in case of fire. |
P373 | DO NOT fight fire when fire reaches explosives. |
P374 | Fight fire with normal precautions from a reasonable distance. |
P376 | Stop leak if safe to do so. Oxidising gases (section 2.4) 1 |
P377 | Leaking gas fire: Do not extinguish, unless leak can be stopped safely. |
P378 | |
P380 | Evacuate area. |
P381 | Eliminate all ignition sources if safe to do so. |
P390 | Absorb spillage to prevent material damage. |
P391 | Collect spillage. Hazardous to the aquatic environment |
P301 + P310 | IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician. |
P301 + P312 | IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. |
P301 + P330 + P331 | IF SWALLOWED: Rinse mouth. Do NOT induce vomiting. |
P302 + P334 | IF ON SKIN: Immerse in cool water/wrap in wet bandages. |
P302 + P350 | IF ON SKIN: Gently wash with plenty of soap and water. |
P303 + P361 + P353 | IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower. |
P304 + P312 | IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell. |
P304 + P340 | IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing. |
P304 + P341 | IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing. |
P305 + P351 + P338 | IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. |
P306 + P360 | IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes. |
P307 + P311 | IF exposed: call a POISON CENTER or doctor/physician. |
P308 + P313 | IF exposed or concerned: Get medical advice/attention. |
P309 + P311 | IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician. |
P332 + P313 | IF SKIN irritation occurs: Get medical advice/attention. |
P333 + P313 | IF SKIN irritation or rash occurs: Get medical advice/attention. |
P335 + P334 | Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages. |
P337 + P313 | IF eye irritation persists: Get medical advice/attention. |
P342 + P311 | IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician. |
P370 + P376 | In case of fire: Stop leak if safe to Do so. |
P370 + P378 | In case of fire: |
P370 + P380 | In case of fire: Evacuate area. |
P370 + P380 + P375 | In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion. |
P371 + P380 + P375 | In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion. |
Storage | |
Code | Phrase |
P401 | |
P402 | Store in a dry place. |
P403 | Store in a well-ventilated place. |
P404 | Store in a closed container. |
P405 | Store locked up. |
P406 | Store in corrosive resistant/ container with a resistant inner liner. |
P407 | Maintain air gap between stacks/pallets. |
P410 | Protect from sunlight. |
P411 | |
P412 | Do not expose to temperatures exceeding 50 oC/ 122 oF. |
P413 | |
P420 | Store away from other materials. |
P422 | |
P402 + P404 | Store in a dry place. Store in a closed container. |
P403 + P233 | Store in a well-ventilated place. Keep container tightly closed. |
P403 + P235 | Store in a well-ventilated place. Keep cool. |
P410 + P403 | Protect from sunlight. Store in a well-ventilated place. |
P410 + P412 | Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF. |
P411 + P235 | Keep cool. |
Disposal | |
Code | Phrase |
P501 | Dispose of contents/container to ... |
P502 | Refer to manufacturer/supplier for information on recovery/recycling |
Physical hazards | |
Code | Phrase |
H200 | Unstable explosive |
H201 | Explosive; mass explosion hazard |
H202 | Explosive; severe projection hazard |
H203 | Explosive; fire, blast or projection hazard |
H204 | Fire or projection hazard |
H205 | May mass explode in fire |
H220 | Extremely flammable gas |
H221 | Flammable gas |
H222 | Extremely flammable aerosol |
H223 | Flammable aerosol |
H224 | Extremely flammable liquid and vapour |
H225 | Highly flammable liquid and vapour |
H226 | Flammable liquid and vapour |
H227 | Combustible liquid |
H228 | Flammable solid |
H229 | Pressurized container: may burst if heated |
H230 | May react explosively even in the absence of air |
H231 | May react explosively even in the absence of air at elevated pressure and/or temperature |
H240 | Heating may cause an explosion |
H241 | Heating may cause a fire or explosion |
H242 | Heating may cause a fire |
H250 | Catches fire spontaneously if exposed to air |
H251 | Self-heating; may catch fire |
H252 | Self-heating in large quantities; may catch fire |
H260 | In contact with water releases flammable gases which may ignite spontaneously |
H261 | In contact with water releases flammable gas |
H270 | May cause or intensify fire; oxidizer |
H271 | May cause fire or explosion; strong oxidizer |
H272 | May intensify fire; oxidizer |
H280 | Contains gas under pressure; may explode if heated |
H281 | Contains refrigerated gas; may cause cryogenic burns or injury |
H290 | May be corrosive to metals |
Health hazards | |
Code | Phrase |
H300 | Fatal if swallowed |
H301 | Toxic if swallowed |
H302 | Harmful if swallowed |
H303 | May be harmful if swallowed |
H304 | May be fatal if swallowed and enters airways |
H305 | May be harmful if swallowed and enters airways |
H310 | Fatal in contact with skin |
H311 | Toxic in contact with skin |
H312 | Harmful in contact with skin |
H313 | May be harmful in contact with skin |
H314 | Causes severe skin burns and eye damage |
H315 | Causes skin irritation |
H316 | Causes mild skin irritation |
H317 | May cause an allergic skin reaction |
H318 | Causes serious eye damage |
H319 | Causes serious eye irritation |
H320 | Causes eye irritation |
H330 | Fatal if inhaled |
H331 | Toxic if inhaled |
H332 | Harmful if inhaled |
H333 | May be harmful if inhaled |
H334 | May cause allergy or asthma symptoms or breathing difficulties if inhaled |
H335 | May cause respiratory irritation |
H336 | May cause drowsiness or dizziness |
H340 | May cause genetic defects |
H341 | Suspected of causing genetic defects |
H350 | May cause cancer |
H351 | Suspected of causing cancer |
H360 | May damage fertility or the unborn child |
H361 | Suspected of damaging fertility or the unborn child |
H361d | Suspected of damaging the unborn child |
H362 | May cause harm to breast-fed children |
H370 | Causes damage to organs |
H371 | May cause damage to organs |
H372 | Causes damage to organs through prolonged or repeated exposure |
H373 | May cause damage to organs through prolonged or repeated exposure |
Environmental hazards | |
Code | Phrase |
H400 | Very toxic to aquatic life |
H401 | Toxic to aquatic life |
H402 | Harmful to aquatic life |
H410 | Very toxic to aquatic life with long-lasting effects |
H411 | Toxic to aquatic life with long-lasting effects |
H412 | Harmful to aquatic life with long-lasting effects |
H413 | May cause long-lasting harmful effects to aquatic life |
H420 | Harms public health and the environment by destroying ozone in the upper atmosphere |
Sorry,this product has been discontinued.
Home
* Country/Region
* Quantity Required :
* Cat. No.:
* CAS No :
* Product Name :
* Additional Information :