Cas no 2252-44-0 (1-Bromo-3-(trifluoromethoxy)benzene)
1-Bromo-3-(trifluoromethoxy)benzene Chemical and Physical Properties
Names and Identifiers
-
- 1-Bromo-3-(trifluoromethoxy)benzene
- 3-Bromotrifluoromethoxybenzene
- Anisole, m-bromo-alphaalphaalpha-trifluoro-
- BUTTPARK 91\57-27
- M-BROMO(TRIFLUOROMETHOXY)BENZENE
- 3-(TRIFLUOROMETHOXY)BROMOBENZENE
- 3-BROMO-ALPHA,ALPHA,ALPHA-TRIFLUOROANISOLE
- 3-BROMO(TRIFLUOROMETHOXY)BENZENE
- 3-Bromo-1-(trifluoromethoxy)benzene
- 3-Bromobenzotrifluoride
- m-bromophenyl trifluoromethyl ether
- Anisole, m-bromo-.alpha..alpha..alpha.-trifluoro-
- MFCD00040943
- 3-Trifluoromethoxybromobenzene
- 1-bromo-3-trifluoromethoxybenzene
- m-bromo trifluoromethoxy benzene
- InChI=1/C7H4BrF3O/c8-5-2-1-3-6(4-5)12-7(9,10)11/h1-4
- A24268
- A4821
- DTXSID90334205
- SCHEMBL278324
- GS-3480
- AM20060271
- AC-9680
- SY002363
- EN300-213435
- B2007
- 3-bromo-(trifluoromethoxy)benzene
- 3-(Trifluoromethoxy) bromobenzene
- 1-bromo-3-[(trifluoromethyl)oxy]benzene
- 2252-44-0
- AKOS005145714
- 1-Bromo-3-(trifluoromethoxy)benzene, 99%
- 3-(trifluoromethoxy)brombenzene
- CS-W012800
- BENZENE, 1-BROMO-3-(TRIFLUOROMETHOXY)-
- 1-bromo-3 (trifluoromethoxy)benzene
- FT-0607467
- 1-Bromo-3-trifluoromethoxy-benzene
- J-511009
- DB-023832
- m-bromotrifluoromethoxybenzene
- 918-588-0
- 670-520-6
- DTXCID60285295
-
- MDL: MFCD00040943
- Inchi: 1S/C7H4BrF3O/c8-5-2-1-3-6(4-5)12-7(9,10)11/h1-4H
- InChI Key: WVUDHWBCPSXAFN-UHFFFAOYSA-N
- SMILES: BrC1=CC=CC(=C1)OC(F)(F)F
- BRN: 1945938
Computed Properties
- Exact Mass: 239.94000
- Monoisotopic Mass: 239.94
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 12
- Rotatable Bond Count: 1
- Complexity: 148
- 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
- Surface Charge: 0
- Tautomer Count: nothing
- XLogP3: 3.8
- Topological Polar Surface Area: 9.2A^2
Experimental Properties
- Color/Form: colorless liquid
- Density: 1.62?g/mL?at 25?°C(lit.)
- Boiling Point: 81°C/55mmHg(lit.)
- Flash Point: Fahrenheit: 145.4 ° f
Celsius: 63 ° c - Refractive Index: n20/D 1.462(lit.)
- PSA: 9.23000
- LogP: 3.34770
- Solubility: Unable or difficult to mix
1-Bromo-3-(trifluoromethoxy)benzene Security Information
-
Symbol:
- Prompt:warning
- Signal Word:Warning
- Hazard Statement: H315,H319,H335,H227
-
Warning Statement:
P210,P305
P351
P338,P302
P352,P321,P405,P501A - WGK Germany:3
- Hazard Category Code: R36/37/38
- Safety Instruction: S37/39-S26
-
Hazardous Material Identification:
- HazardClass:IRRITANT
- Storage Condition:Sealed in dry,Room Temperature
- Risk Phrases:R36/37/38
- Safety Term:S26;S37/39
1-Bromo-3-(trifluoromethoxy)benzene Customs Data
- HS CODE:2909309090
- Customs Data:
China Customs Code:
2909309090Overview:
2909309090 Other aromatic ethers and their halogenated derivatives\sulfonation\Nitrated derivative(Including nitrosative derivatives).Regulatory conditions:nothing.VAT:17.0%.Tax refund rate:9.0%.MFN tariff:5.5%.general tariff:30.0%
Declaration elements:
Product Name, component content, use to
Summary:
2909309090 other aromatic ethers and their halogenated, sulphonated, nitrated or nitrosated derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:5.5% General tariff:30.0%
1-Bromo-3-(trifluoromethoxy)benzene Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| SHANG HAI MAI KE LIN SHENG HUA Technology Co., Ltd. | B803547-100g |
1-Bromo-3-(trifluoromethoxy)benzene |
2252-44-0 | 99% | 100g |
389.00 | 2021-05-17 | |
| XI GE MA AO DE LI QI ( SHANG HAI ) MAO YI Co., Ltd. | 343870-5G |
1-Bromo-3-(trifluoromethoxy)benzene |
2252-44-0 | 5g |
¥242.89 | 2023-12-08 | ||
| TRC | B695173-500mg |
1-Bromo-3-(trifluoromethoxy)benzene |
2252-44-0 | 500mg |
$ 64.00 | 2023-04-18 | ||
| TRC | B695173-1g |
1-Bromo-3-(trifluoromethoxy)benzene |
2252-44-0 | 1g |
$ 75.00 | 2023-04-18 | ||
| TRC | B695173-2.5g |
1-Bromo-3-(trifluoromethoxy)benzene |
2252-44-0 | 2.5g |
$ 87.00 | 2023-04-18 | ||
| TRC | B695173-5g |
1-Bromo-3-(trifluoromethoxy)benzene |
2252-44-0 | 5g |
$ 98.00 | 2023-04-18 | ||
| SHANG HAI A LA DING SHENG HUA KE JI GU FEN Co., Ltd. | B120749-25g |
1-Bromo-3-(trifluoromethoxy)benzene |
2252-44-0 | 99% | 25g |
¥89.90 | 2023-09-04 | |
| SHANG HAI A LA DING SHENG HUA KE JI GU FEN Co., Ltd. | B120749-5g |
1-Bromo-3-(trifluoromethoxy)benzene |
2252-44-0 | 99% | 5g |
¥30.90 | 2023-09-04 | |
| SHANG HAI A LA DING SHENG HUA KE JI GU FEN Co., Ltd. | B120749-1g |
1-Bromo-3-(trifluoromethoxy)benzene |
2252-44-0 | 99% | 1g |
¥29.90 | 2023-09-04 | |
| SHANG HAI A LA DING SHENG HUA KE JI GU FEN Co., Ltd. | B120749-100g |
1-Bromo-3-(trifluoromethoxy)benzene |
2252-44-0 | 99% | 100g |
¥284.90 | 2023-09-04 |
1-Bromo-3-(trifluoromethoxy)benzene Suppliers
1-Bromo-3-(trifluoromethoxy)benzene Related Literature
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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Daniel Messmer,Stefan Salentinig,Jakob Heier Nanoscale, 2019,11, 6929-6938
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Zhizhen Lai,Mo Zhang,Jinyu Zhou,Tianjing Chen,Dan Li,Xuejing Shen,Jia Liu,Jiang Zhou,Zhili Li Analyst, 2021,146, 4261-4267
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Byungho Lim,Jaewon Jin,Jin Yoo,Seung Yong Han,Kyeongyeol Kim,Sungah Kang,Nojin Park,Sang Moon Lee,Hae Jin Kim,Seung Uk Son Chem. Commun., 2014,50, 7723-7726
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
Additional information on 1-Bromo-3-(trifluoromethoxy)benzene
Introduction to 1-Bromo-3-(trifluoromethoxy)benzene (CAS No. 2252-44-0)
1-Bromo-3-(trifluoromethoxy)benzene, with the chemical formula C?H?BrF?O, is a fluorinated aromatic compound that has garnered significant attention in the field of pharmaceutical and agrochemical research. This compound serves as a versatile intermediate in the synthesis of various bioactive molecules, particularly in the development of novel therapeutic agents. Its unique structural features, combining a bromine substituent and a trifluoromethoxy group on a benzene ring, make it a valuable building block for further functionalization.
The CAS number 2252-44-0 uniquely identifies this compound in scientific literature and industrial applications. As a halogenated aromatic, 1-Bromo-3-(trifluoromethoxy)benzene exhibits distinct electronic properties due to the presence of electronegative fluorine atoms and the electron-withdrawing nature of the bromine atom. These characteristics influence its reactivity in various chemical transformations, making it particularly useful in cross-coupling reactions such as Suzuki-Miyaura and Buchwald-Hartwig couplings.
In recent years, there has been growing interest in fluorinated compounds due to their enhanced metabolic stability, lipophilicity, and binding affinity to biological targets. The trifluoromethoxy group in 1-Bromo-3-(trifluoromethoxy)benzene contributes to these desirable properties, making it an attractive scaffold for drug discovery. For instance, studies have shown that trifluoromethoxy-substituted aromatic compounds often exhibit improved pharmacokinetic profiles compared to their non-fluorinated counterparts.
One of the most compelling applications of 1-Bromo-3-(trifluoromethoxy)benzene is in the synthesis of kinase inhibitors. Kinases are critical enzymes involved in numerous cellular signaling pathways, and their dysregulation is associated with various diseases, including cancer. Researchers have leveraged the reactivity of this compound to develop potent inhibitors targeting specific kinases. For example, derivatives of 1-Bromo-3-(trifluoromethoxy)benzene have been explored as inhibitors of tyrosine kinases, which play a pivotal role in cancer cell proliferation and survival.
Another area where 1-Bromo-3-(trifluoromethoxy)benzene has shown promise is in the development of antimicrobial agents. The increasing prevalence of antibiotic-resistant bacteria has necessitated the discovery of novel antimicrobial compounds. Fluorinated aromatic compounds have demonstrated efficacy against resistant strains due to their ability to disrupt bacterial cell wall synthesis and other vital processes. The bromine substituent in 1-Bromo-3-(trifluoromethoxy)benzene enhances its interaction with bacterial targets, contributing to its antimicrobial activity.
The synthesis of 1-Bromo-3-(trifluoromethoxy)benzene typically involves bromination and methylation reactions on a pre-existing benzene ring. Advanced synthetic methodologies have been developed to improve yield and purity, ensuring that researchers have access to high-quality starting materials for their investigations. Techniques such as palladium-catalyzed cross-coupling reactions allow for efficient introduction of functional groups while minimizing unwanted side products.
Recent advancements in computational chemistry have also facilitated the design of new derivatives of 1-Bromo-3-(trifluoromethoxy)benzene with enhanced biological activity. Molecular modeling studies have identified optimal substitution patterns that maximize binding affinity to target proteins. These insights have guided the synthesis of novel compounds with improved therapeutic potential.
In conclusion, 1-Bromo-3-(trifluoromethoxy)benzene (CAS No. 2252-44-0) is a multifaceted compound with significant applications in pharmaceutical research. Its unique structural features make it an invaluable intermediate for synthesizing bioactive molecules targeting various diseases. As research continues to uncover new therapeutic opportunities, compounds like 1-Bromo-3-(trifluoromethoxy)benzene will undoubtedly play a crucial role in the development of next-generation drugs.
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