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CAS No. : | 622-85-5 | MDL No. : | MFCD00039935 |
Formula : | C9H12O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DSNYFFJTZPIKFZ-UHFFFAOYSA-N |
M.W : | 136.19 | Pubchem ID : | 12155 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 42.55 |
TPSA : | 9.23 Ų |
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) : | -4.87 cm/s |
Log Po/w (iLOGP) : | 2.35 |
Log Po/w (XLOGP3) : | 3.18 |
Log Po/w (WLOGP) : | 2.48 |
Log Po/w (MLOGP) : | 2.46 |
Log Po/w (SILICOS-IT) : | 2.5 |
Consensus Log Po/w : | 2.59 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.93 |
Solubility : | 0.159 mg/ml ; 0.00116 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.04 |
Solubility : | 0.123 mg/ml ; 0.000902 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.3 |
Solubility : | 0.0678 mg/ml ; 0.000498 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.0 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | 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 |
---|---|---|
83% | With palladium 10% on activated carbon; hydrogen; at 20℃; for 24h;Neat (no solvent); | General procedure: In a 25-mL round-bottom flask were placed the substrate (1.00 mmol) and 10% Pd/C (10 wt % of the substrate), and the mixture was stirred using a magnetic stirrer at room temperature under a hydrogen atmosphere (balloon) for 24 h Et2O (20 mL) was added, and the mixture was passed through a membrane filter (Millipore, Millex-LH, 0.45 mum) to remove the catalyst. The filtrate was concentrated in vacuo to give the pure product. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
72% | With potassium carbonate; In N,N-dimethyl-formamide; at 70℃; for 5h; | General procedure: The phenol (1.88 g, 20 mmol) was dissolved in a mixture ofDMF (50 mL) and potassium carbonate (4.14 g, 30 mmol), Thenthe bromoethane (2.3 mL, 30 mmol) was added and the mixturewas stirred for about 5 h with heating and reflux at 70 C. Thesolids were removed by filtration and washed with ethyl acetate(140 mL). The filtrate was washed with a saturated brine solutionand dried over anhydrous Na2SO4, and the organic phase was concentratedunder vacuum to afford 1.72 g (70%) of 11b as a colorlessoil. According to the same procedure described for 12a, 11b (1.47 g,12 mmol) was treated with chlorosulfonic acid (2.10 g, 18 mmol)to afford 1.41 g (53%) of 12b as a colorless oil. According to thesame procedure described for 13a, 10a (203 mg, 0.7 mmol) wastreated with 12b (168 mg, 0.76 mmol) to afford 236 mg (71%) of13c as a red oil. According to the same procedure described forP6, 13c (190 mg, 0.40 mmol) was treated with 16a (155 mg,0.46 mmol) to afford 170 mg (58%) of P7 as a white solid. |
7.0%Chromat. | With sodium hydroxide;ethyltriphenylphosphonium bromide; In water; at 22℃; for 50h; | In Example 5, n-propyl phenyl ether was prepared by dissolving phenol (5.4mmoles = 0. 49g) with sodium hydroxide (8 mmoles = 0.32 g of 50% w/w solution in water) and water (50.5 g). The mixture was stirred using a magnetic stirrer (at room temp [22C]) for about 60 minutes until a transparent solution was formed. Next, propyl bromide (5.6 mmoles = 0.83 g) and EtPh3PBr (0.5 mmole = 0.19 g) were added to the mixture. It was stirred (with a magnetic stirrer) at room temperature (22C). An aliquot of the lower (organic) phase were taken after 3000 minutes and injected into a GC instrument. The product formed was n-propyl phenyl ether in a theoretical yield of 7.0% based on limiting reactant phenol. Analysis was done with an external standard of Durene (tetramethylbenzene) on a Gas Chromatograph. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
EXAMPLE 7 Example 6 was repeated except that 1.39 g of 1,5,7-triazabicyclo[4.4.0]dec-5-ene (TBD) was used in place of DBU. Analysis of the liquid product showed a 77% conversion of phenol to n-propyl phenyl ether. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In ethanol; | EXAMPLE 1 A 50 ml round-bottom flask fitted with a water cooled condenser was charged with 30 ml of ethanol, 4.7 g of phenol, 7.6 g of 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU) and 8.5 g of 1-iodopropane. The contents of the flask were refluxed for 3 hours. Analysis of the cooled liquid product by gas chromatography showed a 76% conversion of phenol to n-propyl phenyl ether. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
EXAMPLE 6 Example 2 was repeated except that 1.24 g of 1,5-diazobicyclo[4.3.0]non-5-ene (DBN) was used in place of DBU and 0.94 g of phenol was used in place of p-t-butylphenol. Analysis of the liquid product showed a 46% conversion of phenol to n-propyl phenyl ether. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With azobisisobutyronitrile; nitrogen; N-benzyl-N,N,N-triethylammonium chloride; In methanol; benzene; | EXAMPLE 36 Methacrylic acid (43 g.), 1,2-epoxy, <strong>[622-85-5]3-phenoxy propane</strong> (37.5 g.), and benzyltriethylammonium chloride (5.2 g.) in 10 g. of methanol were charged to a round bottom flask. The flask was flushed with nitrogen, sealed, and stirred at room temperature for 140.5 hours. 1-hydroxy, 3-phenoxypropyl methacrylate (55.7 g.) was recovered from the resulting reaction mixture in accordance with the method described in Example 35, cinnamoylated with cinnamoyl chloride, and the resulting monomer (60 g.) recovered in the manner described in Example 1. 15 G. of this thick yellow monomer was taken up in 100 ml. of benzene and AIBN (0.15 g.) was added to the mixture in a polymerization flask. The flask was flushed with nitrogen and stirred at 72C. for 24 hours. After the polymerization reaction was complete, the solution was added dropwise into a stirred methanol solution thereby causing the polymer to precipitate. The precipitated polymer was collected by filtration, washed with methanol and dried, yielding 6.4 g. of cinnamoylated phenoxypropyl methacrylate. Several lithographic plates were prepared using this polymer, all of which gave acceptable performance. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
SYNTHESIS EXAMPLE 5 Synthesis of 4-hydroxy-3-methyl-4'-n-propoxydiphenylsulfone Using 111.5 g of <strong>[622-85-5]propoxybenzene</strong> as a starting material, 3.7 g of 4-hydroxy-3-methyl-4'-n-propoxydiphenylsulfone (m.p. 136.5 to 139.0C) was obtained by the 3-stage reaction as in Synthesis Example 1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
51.86% | Thionyl chloride (5.75 mL, 77.30 mmol) was added to a stirred solution of 2-(4-propoxyphenyl)acetic acid (3 g, 15.5 mmol) in chloroform (30 mL) at 0 C. and stirred overnight. The reaction mixture was concentrated under reduced pressure to give acid chloride as oil. A solution of acid chloride (3 g, 14.15 mmol) in dichloromethane was added drop wise to a stirred solution of Aluminum trichloride (2.22 g, 16.7 mmol) and propoxy benzene (1.75 g, 12.86 mmol) in dichloromethane (30 mL) at 0 C. and stirred for 4 h at room temperature. The reaction mixture was poured into ice water and extracted with ethyl acetate. The combined organic layers were washed successively with saturated sodium bi carbonate solution, water, brine solution, dried over anhydrous sodium sulfate and concentrated under reduced pressure to obtain crude compound. This was purified by column chromatography over silica gel (60-120 mesh) using 10% ethyl acetate in petroleum ether as eluent to afford 2.5 g (51.86%) of the product as solid. |
Tags: 622-85-5 synthesis path| 622-85-5 SDS| 622-85-5 COA| 622-85-5 purity| 622-85-5 application| 622-85-5 NMR| 622-85-5 COA| 622-85-5 structure
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Code | Phrase |
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P372 | Explosion risk in case of fire. |
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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. |
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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. |
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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. |
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P306 + P360 | IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes. |
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P332 + P313 | IF SKIN irritation occurs: Get medical advice/attention. |
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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. |
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P371 + P380 + P375 | In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion. |
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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 |
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H272 | May intensify fire; oxidizer |
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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 |
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