Cas no 143726-85-6 (Tert-Butyl 4-(hydroxymethyl)benzoate)
Tert-Butyl 4-(hydroxymethyl)benzoate Chemical and Physical Properties
Names and Identifiers
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- tert-Butyl 4-(hydroxymethyl)benzoate
- 4-(tert-butyloxycarbonyl)benzyl alcohol
- 4-HYDROXY-METHYL-BENZOIC ACID MONO TERT-BUTYL ESTER
- 4-hydroxymethyl-benzoic acid tert-butyl ester
- Benzoic acid,4-(hydroxymethyl)-, 1,1-dimethylethyl ester
- 4-hydroxymethyl-benzoic acid t-butyl ester
- t-butyl 4-hydroxymethylbenzoate
- Benzoic acid, 4-(hydroxymethyl)-, 1,1-dimethylethyl ester
- tert-Butyl4-(hydroxymethyl)benzoate
- MGMZECMXYCZYSQ-UHFFFAOYSA-N
- NE48527
- AK126702
- 4-Hydroxymethyl benzoic acid tert-butyl ester
- Z2293610881
- Z1386781915
- SCHEMBL1019092
- DS-5284
- EN300-137138
- BP-24351
- O12130
- A884897
- AKOS016013027
- 4-HYDROXY-METHYL-BENZOICACIDMONOTERT-BUTYLESTER
- MFCD04973449
- CS-W007293
- 143726-85-6
- Tert-Butyl 4-(hydroxymethyl)benzoate
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- MDL: MFCD04973449
- Inchi: 1S/C12H16O3/c1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10/h4-7,13H,8H2,1-3H3
- InChI Key: MGMZECMXYCZYSQ-UHFFFAOYSA-N
- SMILES: O(C(C1C=CC(CO)=CC=1)=O)C(C)(C)C
Computed Properties
- Exact Mass: 208.11000
- Monoisotopic Mass: 208.109944368g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 15
- Rotatable Bond Count: 4
- Complexity: 209
- 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
- XLogP3: 2.2
- Topological Polar Surface Area: 46.5
Experimental Properties
- Density: 1.1±0.1 g/cm3
- Melting Point: Not available
- Boiling Point: 323.4±25.0 °C at 760 mmHg
- Flash Point: 133.5±15.9 °C
- PSA: 46.53000
- LogP: 2.13420
- Vapor Pressure: 0.0±0.7 mmHg at 25°C
Tert-Butyl 4-(hydroxymethyl)benzoate Security Information
- Signal Word:warning
- Hazard Statement: H303May be harmful if swallowed+H313Skin contact may be harmful+H333Inhalation may be harmful to the body
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Warning Statement:
P264Thoroughly clean after treatment
P280Wear protective gloves/Wear protective clothing/Wear protective goggles/Wear a protective mask
P305If it enters the eyes
P351Rinse carefully with water for a few minutes
P338Remove the contact lens(If any)And easy to operate,Continue flushing
P337If eye irritation persists
P313Obtain medical advice/care - Safety Instruction: H303May be harmful if swallowed+H313Skin contact may be harmful+H333Inhalation may be harmful to the body
- Storage Condition:storage at -4℃ (1-2weeks), longer storage period at -20℃ (1-2years)
Tert-Butyl 4-(hydroxymethyl)benzoate Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| SHANG HAI MAI KE LIN SHENG HUA Technology Co., Ltd. | B893568-1g |
tert-Butyl 4-(hydroxymethyl)benzoate |
143726-85-6 | 98% | 1g |
¥2,163.60 | 2022-09-02 | |
| SHANG HAI JI ZHI SHENG HUA Technology Co., Ltd. | T15300-5g |
tert-Butyl 4-(hydroxymethyl)benzoate |
143726-85-6 | 95% | 5g |
¥2634.0 | 2024-07-15 | |
| SHANG HAI JI ZHI SHENG HUA Technology Co., Ltd. | T15300-250mg |
tert-Butyl 4-(hydroxymethyl)benzoate |
143726-85-6 | 95% | 250mg |
¥276.0 | 2024-07-15 | |
| SHANG HAI JI ZHI SHENG HUA Technology Co., Ltd. | T15300-1g |
tert-Butyl 4-(hydroxymethyl)benzoate |
143726-85-6 | 95% | 1g |
¥834.0 | 2024-07-15 | |
| SHANG HAI JI ZHI SHENG HUA Technology Co., Ltd. | T15300-100mg |
tert-Butyl 4-(hydroxymethyl)benzoate |
143726-85-6 | 95% | 100mg |
¥166.0 | 2024-07-15 | |
| TRC | B702945-10mg |
tert-butyl 4-(hydroxymethyl)benzoate |
143726-85-6 | 10mg |
$ 50.00 | 2022-06-06 | ||
| TRC | B702945-50mg |
tert-butyl 4-(hydroxymethyl)benzoate |
143726-85-6 | 50mg |
$ 185.00 | 2022-06-06 | ||
| TRC | B702945-100mg |
tert-butyl 4-(hydroxymethyl)benzoate |
143726-85-6 | 100mg |
$ 275.00 | 2022-06-06 | ||
| Alichem | A019096644-1g |
tert-Butyl 4-(hydroxymethyl)benzoate |
143726-85-6 | 98% | 1g |
260.37 USD | 2021-06-17 | |
| Alichem | A019096644-5g |
tert-Butyl 4-(hydroxymethyl)benzoate |
143726-85-6 | 98% | 5g |
856.80 USD | 2021-06-17 |
Tert-Butyl 4-(hydroxymethyl)benzoate Related Literature
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Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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Chengbin Yang,Hing Lun Tsang,Pui Man Lau,Ken-Tye Yong,Ho Pui Ho,Siu Kai Kong Analyst, 2017,142, 3579-3587
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Bo Cao,Yin Wei Chem. Commun., 2018,54, 2870-2873
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Huiying Xu,Lu Zheng,Yu Zhou,Bang-Ce Ye Analyst, 2021,146, 5542-5549
Additional information on Tert-Butyl 4-(hydroxymethyl)benzoate
Professional Introduction to Tert-Butyl 4-(hydroxymethyl)benzoate (CAS No. 143726-85-6)
Tert-Butyl 4-(hydroxymethyl)benzoate, identified by the Chemical Abstracts Service Number (CAS No.) 143726-85-6, is a compound of significant interest in the field of organic chemistry and pharmaceutical research. This ester derivative of benzoic acid features a tert-butyl group and a hydroxymethyl substituent, which endow it with unique chemical properties and potential applications in various scientific domains. The structural configuration of this molecule not only makes it a valuable intermediate in synthetic chemistry but also positions it as a candidate for further exploration in medicinal chemistry and material science.
The tert-butyl 4-(hydroxymethyl)benzoate molecule exhibits a high degree of stability due to the presence of the tert-butyl group, which provides steric hindrance and enhances metabolic resistance. This characteristic is particularly appealing in pharmaceutical applications where prolonged half-life and reduced degradation are desirable. Additionally, the hydroxymethyl moiety introduces hydrophilicity, allowing for better solubility in polar solvents and facilitating interactions with biological targets. Such dual functionality makes this compound a versatile building block for designing novel molecules with tailored properties.
In recent years, the pharmaceutical industry has witnessed a surge in the development of targeted therapies, where small molecules play a pivotal role in modulating biological pathways. The tert-butyl 4-(hydroxymethyl)benzoate (CAS No. 143726-85-6) has been explored as a precursor in the synthesis of bioactive compounds, particularly those targeting neurological and cardiovascular disorders. Its structural framework aligns well with pharmacophores that exhibit inhibitory effects on enzymes such as kinases and proteases, which are often overexpressed in pathological conditions. Preliminary studies have indicated that derivatives of this compound may possess neuroprotective and anti-inflammatory properties, making them promising candidates for further clinical investigation.
The synthetic utility of Tert-Butyl 4-(hydroxymethyl)benzoate extends beyond pharmaceutical applications. In material science, this compound serves as an intermediate in the production of polymers and coatings that require functional groups for cross-linking and stabilization. The hydroxymethyl group, in particular, allows for etherification or esterification reactions, enabling the creation of hybrid materials with enhanced durability and chemical resistance. Researchers have also explored its role in organic electronics, where its electron-donating properties contribute to the performance of conductive polymers used in flexible displays and sensors.
Advances in computational chemistry have further illuminated the potential of tert-butyl 4-(hydroxymethyl)benzoate (CAS No. 143726-85-6). Molecular modeling studies have predicted its interaction profiles with various biological targets, providing insights into its mechanism of action at a molecular level. These simulations have guided experimental efforts by highlighting key residues for optimization, thereby accelerating the drug discovery process. Moreover, green chemistry principles have been applied to its synthesis, focusing on catalytic methods that minimize waste and energy consumption. Such sustainable approaches align with global efforts to promote environmentally friendly chemical manufacturing.
The regulatory landscape for compounds like Tert-Butyl 4-(hydroxymethyl)benzoate is continually evolving to ensure safety and efficacy across multiple industries. While not classified as a hazardous or controlled substance, its handling requires adherence to good laboratory practices (GLP) to prevent unintended side reactions or environmental impact. Manufacturers and researchers must navigate stringent guidelines regarding storage conditions, exposure controls, and disposal protocols to maintain compliance with international standards such as those set by the International Council for Harmonisation (ICH) and the Environmental Protection Agency (EPA).
Future research directions for Tert-Butyl 4-(hydroxymethyl)benzoate (CAS No. 143726-85-6) may include exploring its role in drug delivery systems, where its structural features could enhance bioavailability or targeted release profiles. Additionally, investigations into its photophysical properties have opened avenues for applications in photodynamic therapy and advanced materials like liquid crystals. As our understanding of molecular interactions deepens, this compound is poised to play an increasingly significant role in both academic research and industrial applications.
In conclusion, Tert-Butyl 4-(hydroxymethyl)benzoate stands as a multifaceted compound with broad utility across chemistry, medicine, and materials science. Its unique structural attributes—comprising both steric bulk from the tert-butyl group and solubility-enhancing hydrophilic groups—make it a valuable asset for synthetic chemists and medicinal chemists alike. As research progresses, we can anticipate further discoveries that will solidify its importance as a building block for innovation.
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