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CAS No.: | 873-73-4 |
---|---|
Name: | 4-Chlorophenylacetylene |
Article Data: | 88 |
Molecular Structure: | |
Formula: | C8H5Cl |
Molecular Weight: | 136.581 |
Synonyms: | (4-Chlorophenyl)acetylene;(4-Chlorophenyl)ethyne;(p-Chlorophenyl)acetylene;(p-Chlorophenyl)ethyne;1-(4-Chlorophenyl)ethyne;1-Chloro-4-ethynylbenzene;1-Ethynyl-4-chlorobenzene;4-Chloroethynylbenzene;p-Ethynylchlorobenzene; |
Density: | 1.15 g/cm3 |
Melting Point: | 45-47 °C(lit.) |
Boiling Point: | 178.495 °C at 760 mmHg |
Flash Point: | 57.35 °C |
Solubility: | Insoluble in water. Soluble in acetone, chloroform, dichloromethane, DMF, DMSO, ethanol, ethyl acetate, hexane, methanol,THF and toluene. |
Appearance: | White Crystalline Solid |
Hazard Symbols: | F,Xi |
Risk Codes: | 36/37/38-11 |
Safety: | 16-26-36-37/39 |
Transport Information: | UN 1325 4.1/PG 2 |
PSA: | 0.00000 |
LogP: | 2.32130 |
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The Benzene,1-chloro-4-ethynyl-, with the CAS registry number 873-73-4, is also known as 4-Chloroethynylbenzene. It belongs to the product categories of Pharmacetical; Aromatics Compounds; Aromatics. This chemical's molecular formula is C8H5Cl and formula weight is 136.58. What's more, its IUPAC name is 1-chloro-4-ethynylbenzene.
Physical properties of Benzene,1-chloro-4-ethynyl- are: (1)ACD/LogP: 3.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.159; (4)ACD/BCF (pH 5.5): 148.13; (5)ACD/KOC (pH 5.5): 1245.531; (6)Index of Refraction: 1.564; (7)Molar Refractivity: 38.641 cm3; (8)Molar Volume: 118.74 cm3; (9)Surface Tension: 40.901 dyne/cm; (10)Density: 1.15 g/cm3; (11)Flash Point: 57.35 °C; (12)Enthalpy of Vaporization: 39.777 kJ/mol; (13)Boiling Point: 178.495 °C at 760 mmHg; (14)Vapour Pressure: 1.333 mmHg at 25°C.
Preparation: this chemical can be prepared by 3-(4-chloro-phenyl)-prop-2-yn-1-ol at the temperature of 20°C. This reaction will need reagent MnO2, KOH powder and solvent benzene with the reaction time of 20 min. The yield is about 91%.
Uses of Benzene,1-chloro-4-ethynyl-: it can be used to produce 4-(4-chloro-phenylethynyl)-benzoic acid methyl ester at the temperature of -20°C. It will need reagent CuI, n-Bu4NI, (i-Pr)2NEt, tris(2,4,6-trimethylphenyl)phosphine and solvent dimethylformamide with the reaction time of 20 min. It need catalyst Pd2(dba)3·CHCl3. The yield is about 93%.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. It is highly flammable, so just keep it away from sources of ignition - No smoking. In case of contact with eyes, you need rinse immediately with plenty of water and seek medical advice. When using it, you should wear suitable protective clothing and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: C#Cc1ccc(cc1)Cl
(2)InChI: InChI=1S/C8H5Cl/c1-2-7-3-5-8(9)6-4-7/h1,3-6H
(3)InChIKey: LFZJRTMTKGYJRS-UHFFFAOYSA-N