| Identification | More | [Name]
4-(TERT-BUTYL)PHENYLACETYLENE | [CAS]
772-38-3 | [Synonyms]
4-(TERT-BUTYL)PHENYLACETYLENE
P-T-BUTYLPHENYLACETYLENE
TIMTEC-BB SBB008840
4-(tert-BUTYL)PHENYLACETYLENE 95%
4-(TERT-BUTYL)PHENYLACETYLENE,90+% | [Molecular Formula]
C12H14 | [MDL Number]
MFCD00190197 | [Molecular Weight]
158.24 | [MOL File]
772-38-3.mol |
| Chemical Properties | Back Directory | [Appearance]
Clear pale yellowish-brown liquid | [Boiling point ]
70 °C2 mm Hg(lit.)
| [density ]
0.877 g/mL at 25 °C(lit.)
| [refractive index ]
1.528-1.53
| [Fp ]
180 °F
| [storage temp. ]
Sealed in dry,2-8°C | [solubility ]
Chloroform (Slightly), Hexanes (Slightly) | [form ]
liquid
| [color ]
Pale green to khaki-brown | [Specific Gravity]
0.889 | [Water Solubility ]
Difficult to mix with water. | [InChI]
InChI=1S/C12H14/c1-5-10-6-8-11(9-7-10)12(2,3)4/h1,6-9H,2-4H3 | [InChIKey]
ZSYQVVKVKBVHIL-UHFFFAOYSA-N | [SMILES]
C1(C(C)(C)C)=CC=C(C#C)C=C1 | [CAS DataBase Reference]
772-38-3(CAS DataBase Reference) |
| Safety Data | Back Directory | [Hazard Codes ]
N,Xi | [Risk Statements ]
R50/53:Very Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment . | [Safety Statements ]
S36/37:Wear suitable protective clothing and gloves .
S60:This material and/or its container must be disposed of as hazardous waste .
S61:Avoid release to the environment. Refer to special instructions safety data sheet . | [RIDADR ]
UN 3082 9/PG 3
| [WGK Germany ]
3
| [Hazard Note ]
Irritant | [HazardClass ]
9 | [HS Code ]
29029090 |
| Hazard Information | Back Directory | [Chemical Properties]
Clear pale yellowish-brown liquid | [General Description]
4-tert-Butylphenylacetylene can be synthesized from 4-tert-butylstyrene. | [Synthesis]
General procedure for the synthesis of 4-tert-butylphenylacetylene from the compound (CAS:135883-30-6): the raw material (5.0 g, 21.7 mmol) was dissolved in a solvent mixture of 50 mL of methanol and 50 mL of dichloromethane, and finely powdered potassium carbonate (6.0 g, 43.5 mmol) was added. The suspension was stirred at room temperature for 3 hours. After completion of the reaction, the mixture was filtered through a bed of diatomaceous earth, water was added to the filtrate and extracted with ether. The ether layers were combined and washed twice with water (50 mL each), then the extract was dried with anhydrous sodium sulfate. The solvent was removed by evaporation under reduced pressure to give a colorless liquid product. The structure of the product was confirmed by 1H-NMR spectroscopy (CDCl3, 300 MHz): δ 1.33 (s, 9H), 3.04 (s, 1H), 7.35 (d, 2H, J = 8.3 Hz), 7.45 (d, 2H, J = 9.0 Hz). Mass spectrometry (EI) showed a molecular ion peak m/z 158.0 [M]+. The separation yield was 96% (3.3 g). | [References]
[1] Canadian Journal of Chemistry, 2001, vol. 79, # 5-6, p. 878 - 887
[2] Tetrahedron Letters, 2011, vol. 52, # 51, p. 6942 - 6947
[3] Organic Letters, 2014, vol. 16, # 3, p. 948 - 951
[4] Tetrahedron, 1997, vol. 53, # 45, p. 15515 - 15534
[5] Russian Journal of Organic Chemistry, 2000, vol. 36, # 8, p. 1157 - 1162 |
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J & K SCIENTIFIC LTD.
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18210857532 18210857532 |
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https://www.jkchemical.com |
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Alfa Aesar
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400-6106006 |
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http://chemicals.thermofisher.cn |
| Company Name: |
Energy Chemical
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400-0056266 |
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www.energy-chemical.com |
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