Cas no 111291-97-5 (Tert-butyl 4-ethynylbenzoate)
Tert-butyl 4-ethynylbenzoate is a versatile organic compound featuring an ethynyl group attached to a benzoate ester with a tert-butyl substituent. Its key advantages include its role as a valuable building block in organic synthesis, particularly in Sonogashira coupling reactions, due to the reactive ethynyl functionality. The tert-butyl ester group enhances stability, facilitating handling and storage. This compound is useful in pharmaceutical and materials science research, enabling the construction of complex molecular architectures. Its structural features make it suitable for applications in polymer chemistry and the development of advanced functional materials. High purity grades ensure consistent performance in synthetic applications.
Tert-butyl 4-ethynylbenzoate structure
Product Name:Tert-butyl 4-ethynylbenzoate
CAS No:111291-97-5
MF:C13H14O2
MW:202.249063968658
MDL:MFCD09037869
CID:137395
PubChem ID:13965008
Update Time:2025-06-08
Tert-butyl 4-ethynylbenzoate Chemical and Physical Properties
Names and Identifiers
-
- tert-Butyl 4-ethynylbenzoate
- Benzoic acid,4-ethynyl-, 1,1-dimethylethyl ester
- methyl 4-ethynylbenzoate
- 4-Ethynyl-Benzoic Acid 1,1-Dimethylethyl Ester
- 4-ethynylbenzoic acid tert-butyl ester
- AB2737
- t-butyl 4-ethynylbenzoate
- 4-Ethynylbenzoic acid 1,1-dimethylethyl ester
- RT-BUTYL 4-ETHYNYLBENZOATE
- AK117009
- tert.-butyl 4-ethynylbenzoate
- FWAUARVBLKIMRS-UHFFFAOYSA-N
- 2058AA
- 4-ethinyl-benzoic acid tert.-butyl ester
- 4-Ethinyl benzoic acid tert.-butyl ester
- AX8027203
- ST24050020
- J3.594.496F
- A802336
- DTXSID40553404
- AKOS015911092
- CS-0028342
- AMY331
- MFCD09037869
- DS-4794
- SCHEMBL6258711
- 111291-97-5
- TERT-BUTYL4-ETHYNYLBENZOATE
- Tert-butyl 4-ethynylbenzoate
-
- MDL： MFCD09037869
- Inchi： 1S/C13H14O2/c1-5-10-6-8-11(9-7-10)12(14)15-13(2,3)4/h1,6-9H,2-4H3
- InChI Key： FWAUARVBLKIMRS-UHFFFAOYSA-N
- SMILES： O(C(C1C=CC(C#C)=CC=1)=O)C(C)(C)C
Computed Properties
- Exact Mass: 202.09900
- Monoisotopic Mass: 202.099379685g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 15
- Rotatable Bond Count: 4
- Complexity: 269
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 26.3
- XLogP3: 3
Experimental Properties
- Density: 1.04±0.1 g/cm3 (20 oC 760 Torr),
- Melting Point: 71.5-72 oC
- Boiling Point: 279.5±23.0 oC (760 Torr),
- Flash Point: 112.1±20.0 oC,
- Refractive Index: 1.52
- Solubility: Almost insoluble (0.02 g/l) (25 o C),
- PSA: 26.30000
- LogP: 2.62320
Tert-butyl 4-ethynylbenzoate Security Information
- Signal Word：Warning
- Hazard Statement： H302-H315-H319-H332-H335
- Warning Statement： P261-P280-P305+P351+P338
- Storage Condition：Sealed in dry,2-8°C
Tert-butyl 4-ethynylbenzoate Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| TRC | B111515-50mg |
tert-Butyl 4-Ethynylbenzoate |
111291-97-5 | 50mg |
$ 50.00 | 2022-06-07 | ||
| TRC | B111515-100mg |
tert-Butyl 4-Ethynylbenzoate |
111291-97-5 | 100mg |
$ 95.00 | 2022-06-07 | ||
| TRC | B111515-500mg |
tert-Butyl 4-Ethynylbenzoate |
111291-97-5 | 500mg |
$ 320.00 | 2022-06-07 | ||
| SHANG HAI MAI KE LIN SHENG HUA Technology Co., Ltd. | B840434-250mg |
tert-Butyl 4-ethynylbenzoate |
111291-97-5 | 98% | 250mg |
739.80 | 2021-05-17 | |
| CHENG DOU FEI BO YI YAO Technology Co., Ltd. | FB00944-5g |
Tert-butyl 4-ethynylbenzoate |
111291-97-5 | 95% | 5g |
$366 | 2023-09-07 | |
| SHANG HAI JI ZHI SHENG HUA Technology Co., Ltd. | T83790-250mg |
tert-Butyl 4-ethynylbenzoate |
111291-97-5 | 97% | 250mg |
￥149.0 | 2023-09-06 | |
| SHANG HAI JI ZHI SHENG HUA Technology Co., Ltd. | T83790-1g |
tert-Butyl 4-ethynylbenzoate |
111291-97-5 | 97% | 1g |
￥335.0 | 2023-09-06 | |
| SHANG HAI JI ZHI SHENG HUA Technology Co., Ltd. | T83790-100mg |
tert-Butyl 4-ethynylbenzoate |
111291-97-5 | 97% | 100mg |
￥99.0 | 2023-09-06 | |
| Alichem | A019064278-1g |
tert-Butyl 4-ethynylbenzoate |
111291-97-5 | 98% | 1g |
$208.25 | 2023-09-04 | |
| Alichem | A019064278-5g |
tert-Butyl 4-ethynylbenzoate |
111291-97-5 | 98% | 5g |
$832.83 | 2023-09-04 |
Tert-butyl 4-ethynylbenzoate Related Literature
-
Lukas Zeininger,Fabian Lodermeyer,Ruben D. Costa,Dirk M. Guldi,Andreas Hirsch Chem. Commun. 2016 52 8842
111291-97-5 (Tert-butyl 4-ethynylbenzoate) Related Products
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