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Methyl 4-Bromobenzoate - >98.0%(GC), high purity , CAS No.619-42-1

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Methyl 4-Bromobenzoate - >98.0%(GC), high purity , CAS No.619-42-1

5 Citations

COA

Grade & Purity:

≥98%(GC)

Cas Number: 619-42-1
Molecular Weight: 215.05
Beilstein Registry Number: 2045130
MDL number: MFCD00013531
PubChem CID: 12081

In stock

Item Number

M157997

Grouped product items
SKU	Size	Availability	Price
M157997-5g	5g	9	$20.90
M157997-10g	10g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$31.90
M157997-25g	25g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$59.90
M157997-100g	100g	7	$215.90
M157997-500g	500g	1	$969.90

View related series

Carboxylate (915) Non heterocyclic block (8163)

Basic Description

Synonyms	A833495 \| METHYL P-BROMOBENZOATE \| Methyl 4-bromobenzoate \| methyl 4-bromo-benzoate \| 4-bromo benzoic acid methyl ester \| SY001702 \| GS-3045 \| 4-Bromobenzoic acid, methyl ester \| Benzoic acid, 4-bromo-, methyl ester \| Benzoic acid, p-bromo-, methyl ester
Specifications & Purity	≥98%(GC)
Shipped In	Normal
Product Description	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.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives

Kingdom	Organic compounds
Superclass	Benzenoids
Class	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
Description	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
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	methyl 4-bromobenzoate
INCHI	InChI=1S/C8H7BrO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3
InChIKey	CZNGTXVOZOWWKM-UHFFFAOYSA-N
Smiles	COC(=O)C1=CC=C(C=C1)Br
Isomeric SMILES	COC(=O)C1=CC=C(C=C1)Br
WGK Germany	3
Molecular Weight	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=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

9 results found

Lot Number	Certificate Type	Date	Item
J2009283	Certificate of Analysis	Jul 03, 2024	M157997
J2429581	Certificate of Analysis	Jul 03, 2024	M157997
E2508028	Certificate of Analysis	Jun 10, 2022	M157997
L2416366	Certificate of Analysis	Jun 10, 2022	M157997
G2222579	Certificate of Analysis	Jun 10, 2022	M157997
G2222578	Certificate of Analysis	Jun 10, 2022	M157997
G2222577	Certificate of Analysis	Jun 10, 2022	M157997
G2222576	Certificate of Analysis	Jun 10, 2022	M157997
L2416364	Certificate of Analysis	Aug 09, 2021	M157997

Chemical and Physical Properties

Solubility	Insoluble in water. ;Solubility in Methanol almost transparency
Melt Point(°C)	79 °C
Molecular Weight	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 Å²
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

Citations of This Product

How to Cite Aladdin Scientific Products?

1. Qi Zhang, Qingxin Cui. (2023) Target protein identification of andrographolide based on isomer approach. JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS, 222 (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, 33 (10): (1921–1935).
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).
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, 142 (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).

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