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4-Ethylphenylacetylene
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Name

4-Ethylphenylacetylene

 EINECS N/A
CAS No. 40307-11-7 Density 0.92 g/cm3
PSA 0.00000 LogP 2.23030
Solubility N/A Melting Point N/A
Formula C10H10 Boiling Point 183.7 °C at 760 mmHg
Molecular Weight 130.189 Flash Point 53.1 °C
Transport Information N/A Appearance White crystal
Safety 16-26-36-37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 40307-11-7 (4-Ethylphenylacetylene) Hazard Symbols IrritantXi
Synonyms

Benzene, 1-ethyl-4-ethynyl-;1-ethyl-4-ethynyl-benzene;1-ethynyl-4-ethylbenzene;4- ethylphenylacetylene;

Article Data 9

4-Ethylphenylacetylene Synthetic route

(2-(4-ethylphenyl)ethynyl)trimethylsilane

40307-11-7

1-ethyl-4-ethynylbenzene

Conditions
ConditionsYield
With potassium trimethylsilonate In dimethyl sulfoxide at 70℃; for 6h; Sealed tube; Schlenk technique;90%
With potassium carbonate In methanol at 20℃; for 7h;79%
With potassium carbonate In methanol at 20℃; Inert atmosphere;
With potassium carbonate In methanol; water at 20℃;
937-30-4

4-ethylacetophenone

40307-11-7

1-ethyl-4-ethynylbenzene

59931-57-6

4-Ethyl-β,β'-dibromostyrene

40307-11-7

1-ethyl-4-ethynylbenzene

Conditions
ConditionsYield
With n-butyllithium In tetrahydrofuran 1.) -78 deg C, 1 h, 2.) r.t., 1 h;
With n-butyllithium In tetrahydrofuran; hexane; water
3-<4-ethyl-phenyl>-acrylic acid ethyl ester

3-<4-ethyl-phenyl>-acrylic acid ethyl ester

40307-11-7

1-ethyl-4-ethynylbenzene

4-ethyl-1-<α.β-dichloro-vinyl>-benzene

4-ethyl-1-<α.β-dichloro-vinyl>-benzene

40307-11-7

1-ethyl-4-ethynylbenzene

Conditions
ConditionsYield
With diethyl ether; sodium
4748-78-1

4-ethylbenzylaldehyde

40307-11-7

1-ethyl-4-ethynylbenzene

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 1.) Ph3P, Zn / 1.) CH2Cl2, r.t., 48 h, 2.) 2 h
2: n-BuLi / tetrahydrofuran / 1.) -78 deg C, 1 h, 2.) r.t., 1 h
View Scheme
Multi-step reaction with 2 steps
1: tetrachloromethane; dichloromethane; Petroleum ether
2: n-butyllithium / tetrahydrofuran; hexane; water
View Scheme
dichlorotriphenylphosphine palladium

dichlorotriphenylphosphine palladium

25309-64-2

4-ethyl-1-iodobenzene

7681-65-4

copper(I) iodide

1066-54-2

trimethylsilylacetylene

40307-11-7

1-ethyl-4-ethynylbenzene

Conditions
ConditionsYield
With potassium carbonate; triethylamine In methanol
25309-64-2

4-ethyl-1-iodobenzene

40307-11-7

1-ethyl-4-ethynylbenzene

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: tetrakis(triphenylphosphine) palladium(0); triethylamine; copper(I) bromide / toluene / 4 h / 20 °C / Inert atmosphere; Schlenk technique
2: potassium carbonate / methanol / 7 h / 20 °C
View Scheme
Multi-step reaction with 2 steps
1: tetrakis(triphenylphosphine) palladium(0); copper(l) iodide; triethylamine / toluene / 5 h / 20 °C / Inert atmosphere
2: potassium carbonate / methanol / 20 °C / Inert atmosphere
View Scheme
Multi-step reaction with 2 steps
1: bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine / tetrahydrofuran / 20 °C
2: potassium carbonate / methanol; water / 20 °C
View Scheme
40307-11-7

1-ethyl-4-ethynylbenzene

620-23-5

m-tolyl aldehyde

101273-46-5

1-(4′-methylphenyl)isoquinoline

Conditions
ConditionsYield
With palladium diacetate; sodium carbonate; triphenylphosphine In toluene at 80℃; for 2h; Inert atmosphere;100%
40307-11-7

1-ethyl-4-ethynylbenzene

620-23-5

m-tolyl aldehyde

3-(4-ethylphenyl)-1-(m-tolyl)prop-2-yn-1-ol

Conditions
ConditionsYield
Stage #1: 1-ethyl-4-ethynylbenzene With n-butyllithium In tetrahydrofuran at -78℃; for 0.5h; Inert atmosphere;
Stage #2: m-tolyl aldehyde In tetrahydrofuran at -78℃; for 3h; Inert atmosphere;		100%

4-Ethylphenylacetylene Specification

The IUPAC name of 4-Ethylphenylacetylene is 1-ethyl-4-ethynylbenzene. With the CAS registry number 40307-11-7, it is also named as Benzene, 1-ethyl-4-ethynyl-. The product's categories are Aromatic Compounds; Acetylenes; Alkynes; Organic Building Blocks; Terminal. In addition, this chemical should be sealed in the container and stored in the cool and dry place. Keep it away from sources of ignition.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.39; (4)ACD/LogD (pH 7.4): 3.39; (5)ACD/BCF (pH 5.5): 222.58; (6)ACD/BCF (pH 7.4): 222.58; (7)ACD/KOC (pH 5.5): 1667; (8)ACD/KOC (pH 7.4): 1667; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.526; (13)Molar Refractivity: 43.06 cm3; (14)Molar Volume: 140.1 cm3; (15)Polarizability: 17.07×10-24 cm3; (16)Surface Tension: 35.2 dyne/cm; (17)Enthalpy of Vaporization: 40.27 kJ/mol; (18)Vapour Pressure: 1.04 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Exact Mass: 130.07825; (21)MonoIsotopic Mass: 130.07825; (22)Heavy Atom Count: 10; (23)Complexity: 129.

Uses of 4-Ethylphenylacetylene: It is used as intermediate of liquid crystals. It also can react with 2,5-dibromo-3,6-dimethyl-pyrazine to get 5-bis-(4-ethyl-phenylethynyl)-3,6-dimethyl-pyrazine. This reaction which is a kind of Sonogashira reaction needs reagent CuI, Et3N, Pd(PPh3)2Cl2 and solvent tetrahydrofuran at temperature of 20-65 °C. The reaction time is 2.5 hours. The yield is 38%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:C(#C)c1ccc(cc1)CC
2. InChI:InChI=1/C10H10/c1-3-9-5-7-10(4-2)8-6-9/h1,5-8H,4H2,2H3 
3. InChIKey:ZNTJVJSUNSUMPP-UHFFFAOYAG

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