Basic information
- Name:
4-Ethylphenylacetylene
- CAS No.:
40307-11-7
- Molecular Structure:
- Formula:
- C10H10
- Molecular Weight:
- 130.19
- Synonyms:
- Benzene, 1-ethyl-4-ethynyl-;1-ethyl-4-ethynyl-benzene;1-ethynyl-4-ethylbenzene;4- ethylphenylacetylene;
- Density:
- 0.92 g/cm3
- Boiling Point:
- 183.7 °C at 760 mmHg
- Flash Point:
- 53.1 °C
- Hazard Symbols:
Xi- Risk Codes:
- 36/37/38
- Safety Description:
- 16-26-36-37/39 Details
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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%.
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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
