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| CAS No.: | 2051-62-9 |
|---|---|
| Name: | 4-Chlorobiphenyl |
| Article Data: | 614 |
| Molecular Structure: | |
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| Formula: | C12H9Cl |
| Molecular Weight: | 188.656 |
| Synonyms: | Biphenyl,4-chloro- (6CI,7CI,8CI);1,1'-Biphenyl-4-yl chloride;1-Chloro-4-phenylbenzene;4-Biphenylyl chloride;4-Chloro-1,1'-biphenyl;4-Chlorodiphenyl;NSC 37066;PCB 3;p-Chlorobiphenyl; |
| EINECS: | 218-127-7 |
| Density: | 1.131 g/cm3 |
| Melting Point: | 32 °C(lit.) |
| Boiling Point: | 289 °C at 760 mmHg |
| Flash Point: | 127 °C |
| Solubility: | <0.1 g/100 mL at 22 °C in water |
| Appearance: | White solid |
| Hazard Symbols: |
 N,  Xi
|
| Risk Codes: | 33-50/53-36/37/38 |
| Safety: | 35-60-61-36-26 |
| Transport Information: | UN 3432 9/PG 2 |
| PSA: | 0.00000 |
| LogP: | 4.00700 |
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| Conditions | Yield |
|---|---|
| With potassium carbonate In ethanol at 80℃; for 36h; Suzuki-Miyaura Coupling; Inert atmosphere; | 100% |
| With C28H38Cl2N2O6PdS2(2-)*2Na(1+); tetrabutylammomium bromide; potassium carbonate In water at 75℃; Suzuki coupling; Inert atmosphere; | 99% |
| With Br(1-)*C28H29BrN5O2Pd(1+); potassium carbonate In methanol; water at 100℃; for 3h; Suzuki-Miyaura coupling; | 99% |
| Conditions | Yield |
|---|---|
| With potassium carbonate In ethanol at 80℃; for 36h; Suzuki-Miyaura Coupling; Inert atmosphere; | 100% |
| With potassium phosphate; tetrabutylammomium bromide In 1,4-dioxane; water at 120℃; for 1.5h; Suzuki Coupling; Inert atmosphere; | 100% |
| With copper; potassium carbonate In various solvent(s) at 110℃; for 12h; Suzuki-Miyaura cross-coupling; | 99% |
| Conditions | Yield |
|---|---|
| With 1,4-diaza-bicyclo[2.2.2]octane; potassium carbonate; palladium diacetate In acetone at 110℃; for 2h; Suzuki-Miyaura cross-coupling reaction; | 100% |
| With potassium carbonate In ethanol at 80℃; for 12h; Reagent/catalyst; Suzuki-Miyaura Coupling; | 100% |
| With potassium carbonate; [PS-PEG-adppp-Pd(η3-C3H5)]Cl In water at 50℃; for 12h; Suzuki-Miyaura coupling; | 99% |
| Conditions | Yield |
|---|---|
| With potassium carbonate In ethanol; water at 20℃; for 2h; Suzuki coupling; | 99% |
| With C42H39ClN5OPd*F6P(1-); potassium hydroxide In 1,4-dioxane at 75℃; for 5h; Suzuki-Miyaura cross-coupling; Inert atmosphere; | 99% |
| Stage #1: bromobenzene In N,N-dimethyl-formamide at 90℃; for 0.833333h; Microwave irradiation; Stage #2: 4-Chlorophenylboronic acid With potassium carbonate In N,N-dimethyl-formamide at 104℃; for 1h; Suzuki-Miyaura Coupling; Microwave irradiation; | 99% |
| Conditions | Yield |
|---|---|
| With potassium carbonate In water at 50℃; for 0.333333h; Suzuki Coupling; | 99% |
| With sodium carbonate at 80℃; for 0.333333h; Green chemistry; | 98% |
| With potassium carbonate at 100℃; for 1h; Catalytic behavior; | 97% |
| Conditions | Yield |
|---|---|
| With tetrabutyl ammonium fluoride In water; toluene at 100℃; for 20h; Hiyama Coupling; | 99% |
| With tetrabutyl ammonium fluoride; palladium diacetate In 1,4-dioxane at 80℃; for 2h; Hiyama cross-coupling reaction; | 95% |
| With palladium(II) acetylacetonate; tetrabutyl ammonium fluoride; bis(2,6-di-tert-butyl-4-methylphenyl)pentaerythritol diphosphite In para-xylene at 80℃; for 12h; Hiyama coupling; Combinatorial reaction / High throughput screening (HTS); | 92 %Chromat. |
| With tetrabutyl ammonium fluoride In toluene at 45℃; for 24h; Catalytic behavior; Hiyama Coupling; Irradiation; Green chemistry; | 73 %Chromat. |
| Conditions | Yield |
|---|---|
| Stage #1: bromochlorobenzene With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 0.5h; Inert atmosphere; Stage #2: C19H16NS(1+)*F6P(1-) In tetrahydrofuran; hexane at -78 - 23℃; for 1.5h; Inert atmosphere; | 99% |
| Conditions | Yield |
|---|---|
| Stage #1: triallyl(phenyl)silane With tetrabutyl ammonium fluoride In water; dimethyl sulfoxide at 20℃; for 1h; Stage #2: bromochlorobenzene With tricyclohexylphosphine; palladium dichloride In water; dimethyl sulfoxide at 80℃; for 12h; | 98% |
| Stage #1: bromochlorobenzene; triallyl(phenyl)silane With tetrabutyl ammonium fluoride In water; dimethyl sulfoxide at 20℃; for 1h; Stage #2: With tricyclohexylphosphine; palladium dichloride In water; dimethyl sulfoxide at 80℃; for 12h; | 98% |
| Conditions | Yield |
|---|---|
| With N-ethyl-N,N-diisopropylamine; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2 In water; isopropyl alcohol at 100℃; for 0.166667h; Suzuki coupling; microwave irradiation; | 98% |
| With choline chloride; palladium diacetate; sodium carbonate; glycerol at 60℃; for 5h; Suzuki-Miyaura Coupling; chemoselective reaction; | 70% |
| With palladium diacetate; sodium carbonate; triphenylphosphine; Trimethylacetic acid In chloroform at 80℃; for 24h; Reagent/catalyst; Suzuki-Miyaura Coupling; | 99 %Chromat. |
| Conditions | Yield |
|---|---|
| With palladium diacetate In ethanol at 95℃; for 0.25h; microwave irradiation; | 98% |
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Specification
The 4-Chlorodiphenyl is an organic compound with the formula C12H9Cl. The IUPAC name of this chemical is 1-chloro-4-phenylbenzene. With the CAS registry number 2051-62-9, it is also named as 1,1'-Biphenyl, 4-chloro-. The product's category is Aromatics. Besides, it is a white solid.
Physical properties about 4-Chlorodiphenyl are: (1)ACD/LogP: 4.55; (2)ACD/LogD (pH 5.5): 4.55; (3)ACD/LogD (pH 7.4): 4.55; (4)ACD/BCF (pH 5.5): 1678.23; (5)ACD/BCF (pH 7.4): 1678.23; (6)ACD/KOC (pH 5.5): 7078.57; (7)ACD/KOC (pH 7.4): 7078.57; (8)#Freely Rotating Bonds: 1; (9)Index of Refraction: 1.583; (10)Molar Refractivity: 55.73 cm3; (11)Molar Volume: 166.6 cm3; (12)Polarizability: 22.09×10-24cm3; (13)Surface Tension: 38.9 dyne/cm; (14)Density: 1.131 g/cm3; (15)Flash Point: 127 °C; (16)Enthalpy of Vaporization: 50.71 kJ/mol; (17)Boiling Point: 289 °C at 760 mmHg; (18)Vapour Pressure: 0.00391 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It is danger of cumulative effects and very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. This material and its container must be disposed of in a safe way. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. This material and its container must be disposed of as hazardous waste.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc2ccc(c1ccccc1)cc2
(2)InChI: InChI=1/C12H9Cl/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
(3)InChIKey: FPWNLURCHDRMHC-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C12H9Cl/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
(5)Std. InChIKey: FPWNLURCHDRMHC-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mammal (species unspecified) | LDLo | oral | 3500mg/kg (3500mg/kg) | Journal of Industrial Hygiene. Vol. 13, Pg. 87, 1931. |