≥98%(GC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 5 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Methyl 4-bromobenzoate is a para-substituted aryl bromide.[7] Mol-ecules of methyl 4-bromobenzoate are almost planar. The compound is isostructural with methyl 4-iodo-benzoate.[2] The Zeeman effect on the N.Q.R. (nuclear quadrupole resonance) of methyl 4-bromobenzoate on single crystals, has been investigated by the ′geometric method。
Methyl 4-bromobenzoate may be used in the syntheses.
| Sonrisas canónicas | COC(=O)C1=CC=C(C=C1)Br |
|---|---|
| IUPAC Name | methyl 4-bromobenzoate |
| InChIKey | CZNGTXVOZOWWKM-UHFFFAOYSA-N |
| INCHI | 1S/C8H7BrO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3 |
| Isómeros SMILES | COC(=O)C1=CC=C(C=C1)Br |
| WGK Alemania | 3 |
| Peso molecular | 215.05 |
| Beilstein | 2045130 |
| Reaxy-Rn | 2045132 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2045132&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Clase | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoic acid esters |
| Alternative Parents | 4-halobenzoic acids and derivatives Benzoyl derivatives Bromobenzenes Aryl bromides Methyl esters Monocarboxylic acids and derivatives Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzoate ester - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoyl - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Aromatic homomonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
| External Descriptors | Not available |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Fecha | Articulo |
|---|---|---|---|
 G2222576 | Certificate of Analysis | May 09, 2026 | M157997 |
| G2222577 | Certificate of Analysis | May 09, 2026 | M157997 |
| G2222578 | Certificate of Analysis | May 09, 2026 | M157997 |
| G2222579 | Certificate of Analysis | May 09, 2026 | M157997 |
| K2127614 | Certificate of Analysis | Sep 09, 2025 | M157997 |
| K2127615 | Certificate of Analysis | Sep 09, 2025 | M157997 |
| K2127616 | Certificate of Analysis | Sep 09, 2025 | M157997 |
| J2009283 | Certificate of Analysis | Jul 03, 2024 | M157997 |
| J2429581 | Certificate of Analysis | Jul 03, 2024 | M157997 |
| A2607108 | Certificate of Analysis | Jun 10, 2022 | M157997 |
| E2508028 | Certificate of Analysis | Jun 10, 2022 | M157997 |
| L2416366 | Certificate of Analysis | Jun 10, 2022 | M157997 |
| L2416364 | Certificate of Analysis | Aug 09, 2021 | M157997 |
| Solubilidad | Insoluble in water. ;Solubility in Methanol almost transparency |
|---|---|
| Punto de fusión (°C) | 79 °C |
| Peso molecular | 215.040 g/mol |
| XLogP3 | 3.000 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Exact Mass | 213.963 Da |
| Monoisotopic Mass | 213.963 Da |
| Topological Polar Surface Area | 26.300 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 139.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
| 1. Qi Zhang, Qingxin Cui. (2022) Target protein identification of andrographolide based on isomer approach. JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS, [PMID:36279844] [10.1016/j.jpba.2022.115111] |
| 2. Qiuyu Lin, Luyun Xue, Jiannan Sun, Yuanchao Wang, Heyong Cheng. (2022) Suzuki C–C Coupling in Paper Spray Ionization: Microsynthesis of Biaryls and High-Sensitivity MS Detection of Aryl Bromides. JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY, [PMID:36074999] [10.1021/jasms.2c00192] |
| 3. Weitao Gong, Kaixun Dong, Lu Liu, Mehdi Hassan, Guiling Ning. (2021) β-Diketone boron difluoride dye-functionalized conjugated microporous polymers for efficient aerobic oxidative photocatalysis. Catalysis Science & Technology, 11 (11): (3905-3913). [PMID:] [10.1039/D1CY00384D] |
| 4. Qiuxi Wei, Chen Wang, Xue Zhou, Tsunghsueh Wu, Yanying Wang, Chunya Li, Nianjun Yang. (2019) Ionic liquid and spatially confined gold nanoparticles enhanced photoelectrochemical response of zinc-metal organic frameworks and immunosensing squamous cell carcinoma antigen. BIOSENSORS & BIOELECTRONICS, [PMID:31376714] [10.1016/j.bios.2019.111540] |
| 5. Junshan Sun, Yinfeng Han. (2017) An octupolar bis(porphyrinato) terbium(III) complex with the highest off-resonant hyperpolarizability. RSC Advances, 7 (37): (22855-22859). [PMID:] [10.1039/C7RA03033A] |
