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Cas Database |
| Name |
[1,1'-Biphenyl]-4-carboxylicacid, ethyl ester |
EINECS | N/A |
| CAS No. | 6301-56-0 | Density | 1.082 g/cm3 |
| PSA | 26.30000 | LogP | 3.53030 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C15H14O2 | Boiling Point | 351.4 °C at 760 mmHg |
| Molecular Weight | 226.275 | Flash Point | 159.1 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | Xi |
| Synonyms |
4-Biphenylcarboxylicacid, ethyl ester (6CI,7CI);4-(Ethoxycarbonyl)-1,1'-biphenyl;4-Carbethoxybiphenyl;Ethyl 1,1'-biphenyl-4-carboxylate;Ethyl4-phenylbenzoate;Ethyl biphenyl-4-carboxylate;Ethyl biphenylyl-4-carboxylate;Ethyl p-phenylbenzoate; |
Article Data | 191 |
[1,1'-Biphenyl]-4-carboxylicacid, ethyl ester Synthetic route
| Conditions | Yield |
|---|---|
| With potassium carbonate; Pd(OAc)2 on N,N-diethylaminopropylated alumina In ethanol; water at 20℃; for 4h; Suzuki-Miyaura coupling; | 100% |
| With sodium carbonate; palladium on activated charcoal In ethanol at 20℃; for 3h; Suzuki-Miyaura cross-coupling; | 99% |
| With sodium phosphate; palladium on activated charcoal In water; isopropyl alcohol at 20℃; for 6h; Suzuki-Miyaura coupling reaction; | 99% |
| Conditions | Yield |
|---|---|
| bis-triphenylphosphine-palladium(II) chloride In tetrahydrofuran; 1,2-dimethoxyethane at 0 - 20℃; for 0.5h; | 99% |
| Conditions | Yield |
|---|---|
| With triethylamine; dichloro bis(acetonitrile) palladium(II) at 70℃; for 24h; | 99% |
| With 1,8-diazabicyclo[5.4.0]undec-7-ene; [(Ph2CH=NOH)PdCl]2 In benzene at 120℃; for 3h; | 90% |
| Conditions | Yield |
|---|---|
| With triethylamine; palladium diacetate In ethanol at 80℃; Suzuki-Miyaura cross-coupling; | 99% |
- 913621-71-3
[2-(hydroxymethyl)phenyl](diisopropyl)phenylsilane
- 7335-27-5
ethyl 4-chlorobenzoate
A
- 913621-73-5
1,1-diisopropyl-1,3-dihydrobenzo[c][1,2]oxasilole
B
- 6301-56-0
ethyl 4-phenylbenzoate
| Conditions | Yield |
|---|---|
| With potassium carbonate; copper(l) iodide; bis(η3-allyl-μ-chloropalladium(II)); ruphos In tetrahydrofuran; N,N-dimethyl-formamide at 75℃; for 15h; Product distribution / selectivity; | A 95% B 99% |
| With copper(l) iodide; bis(η3-allyl-μ-chloropalladium(II)); potassium carbonate; ruphos In tetrahydrofuran; N,N-dimethyl-formamide at 50℃; for 15h; Inert atmosphere; | A > 95 %Chromat. B 96% |
- 125261-30-5
p-(ethoxycarbonyl)phenyl triflate
- 6301-56-0
ethyl 4-phenylbenzoate
| Conditions | Yield |
|---|---|
| With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; water; cesium acetate In tetrahydrofuran Stille coupling; Reflux; Inert atmosphere; | 99% |
| Conditions | Yield |
|---|---|
| Stage #1: bromobenzene With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 0.166667h; Negishi coupling reaction; Inert atmosphere; Stage #2: With zinc(II) chloride In tetrahydrofuran; hexane at -78 - 20℃; Negishi coupling reaction; Inert atmosphere; Stage #3: 4-iodobenzoic acid ethyl ester With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride In tetrahydrofuran; hexane at 60℃; for 2h; Negishi coupling reaction; Inert atmosphere; | 99% |
| Stage #1: bromobenzene With indium; bathophenanthroline; 3-chloroprop-1-ene; lithium chloride; cobalt(II) bromide In tetrahydrofuran at 100℃; for 23h; Inert atmosphere; Stage #2: 4-iodobenzoic acid ethyl ester With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; palladium diacetate In tetrahydrofuran at 80℃; for 21h; Inert atmosphere; | 95% |
| Conditions | Yield |
|---|---|
| With trans-chloro(1-naphthyl)bis-(triphenylphosphine)nickel(II); potassium carbonate; triphenylphosphine In toluene at 100℃; for 5h; Suzuki coupling; Inert atmosphere; | 99% |
| With trans-chloro(1-naphthyl)bis-(triphenylphosphine)nickel(II); tricyclohexylphosphine tetrafluoroborate; potassium carbonate In water; toluene at 20℃; for 24h; Suzuki-Miyaura cross-coupling reaction; Inert atmosphere; | 99% |
| With potassium phosphate; (NC5H3(N2C7H4(CH2)3CH3)2)NiBr(1+)*Br(1-)=Ni(NC5H3(N2C7H4(CH2)3CH3)2)Br2; triphenylphosphine In 1,4-dioxane at 100℃; for 24h; Suzuki-Miyaura coupling; | 98% |
| With 1,1'-bis-(diphenylphosphino)ferrocene; (9-phenanthrenyl)Ni(II)(PPh3)2Cl; potassium carbonate In toluene at 110℃; for 20h; Suzuki Coupling; Inert atmosphere; | 87% |
| Conditions | Yield |
|---|---|
| With palladium 10% on activated carbon; lithium chloride In 1-methyl-pyrrolidin-2-one at 90℃; for 24h; Stille coupling; | 99% |
- 902148-89-4
ethyl 4-(methanesulfonyloxy)benzoate
- 98-80-6
phenylboronic acid
- 6301-56-0
ethyl 4-phenylbenzoate
| Conditions | Yield |
|---|---|
| With trans-chloro(1-naphthyl)bis-(triphenylphosphine)nickel(II); tricyclohexylphosphine tetrafluoroborate; potassium carbonate In water; toluene at 20℃; for 24h; Suzuki-Miyaura cross-coupling reaction; Inert atmosphere; | 99% |
| With 1-methyl-2-(2-(dicyclohexylphosphino)phenyl)-1H-benzoimidazole; palladium diacetate; sodium carbonate In tert-butyl alcohol at 20 - 120℃; for 18h; Suzuki-Miyaura coupling; | 98% |
| With potassium phosphate; (NC5H3(N2C7H4(CH2)3CH3)2)NiBr(1+)*Br(1-)=Ni(NC5H3(N2C7H4(CH2)3CH3)2)Br2; triphenylphosphine In 1,4-dioxane at 100℃; for 24h; Suzuki-Miyaura coupling; | 91% |
[1,1'-Biphenyl]-4-carboxylicacid, ethyl ester Specification
This chemical is called [1,1'-Biphenyl]-4-carboxylicacid, ethyl ester, and it can also be named as Ethyl4-phenylbenzoate. With the molecular formula of C15H14O2, its molecular weight is 226.27. The CAS registry number of this chemical is 6301-56-0, and its systematic name is Ethyl biphenyl-4-carboxylate.
Other characteristics of the [1,1'-Biphenyl]-4-carboxylicacid, ethyl ester can be summarised as followings: (1)ACD/LogP: 4.91 ; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 26.3 Å2; (7)Index of Refraction: 1.556; (8)Molar Refractivity: 67.25 cm3; (9)Molar Volume: 209.1 cm3; (10)Polarizability: 26.66×10-24 cm3; (11)Surface Tension: 39.8 dyne/cm; (12)Density: 1.082 g/cm3; (13)Flash Point: 159.1 °C; (14)Enthalpy of Vaporization: 59.61 kJ/mol; (15)Boiling Point: 351.4 °C at 760 mmHg; (16)Vapour Pressure: 4.12E-05 mmHg at 25°C.
Production method of this chemical: The [1,1'-Biphenyl]-4-carboxylicacid, ethyl ester could be obtained by the reactants of 4-Bromo-benzoic acid ethyl ester and Phenylmanganese chloride. This reaction needs the catalyst of PdCl2(PPh3)2, and the solvents of tetrahydrofuran and 1,2-Dimethoxy-ethane. The yield is 99 %. In addition, this reaction should be taken for30 minutes at the temperature of 0-20 °C.
![The [1,1'-Biphenyl]-4-carboxylicacid, ethyl ester could be obtained by the reactants of 4-Bromo-benzoic acid ethyl ester and Phenylmanganese chloride.](/UserFilesUpload/Preparation of [1,1'-Biphenyl]-4-carboxylicacid, ethyl ester.jpg)
Uses of this chemical: The Biphenyl-4-carboxylic acid hydrazide could be obtained by the reactant of [1,1'-Biphenyl]-4-carboxylicacid, ethyl ester. This reaction needs the reagent of NH2NH2*H2O, and the solvent of ethanol. The yield is 85 %. This reaction should be taken for 3 hours at the temperature of 100 °C.
![The Biphenyl-4-carboxylic acid hydrazide could be obtained by the reactant of [1,1'-Biphenyl]-4-carboxylicacid, ethyl ester.](/UserFilesUpload/Uses of [1,1'-Biphenyl]-4-carboxylicacid, ethyl ester.jpg)
You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCC)c2ccc(c1ccccc1)cc2
2.InChI: InChI=1/C15H14O2/c1-2-17-15(16)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11H,2H2,1H3
3.InChIKey: FFQZMOHAQYZTNR-UHFFFAOYAF
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