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METHYL 5-BROMO-2-HYDROXY-4-METHOXYBENZOATE , CAS No.39503-52-1

COA

Cas Number: 39503-52-1
Molecular Weight: 261.074
PubChem CID: 1051517

In stock

Item Number

M170107

Grouped product items
SKU	Size	Availability	Price	Qty
M170107-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$39.90

Basic Description

Synonyms	methyl 5-bromo-2-hydroxy-4-methoxybenzoate \| 39503-52-1 \| 5-bromo-2-hydroxy-4-methoxybenzoic acid methyl ester \| Methyl 5-bromo-2-hydroxy-4-methoxy-benzoate \| SCHEMBL10692871 \| DTXSID80359987 \| WLCVGKZBHDBQJN-UHFFFAOYSA-N \| methyl 5-bromo-4-methoxysalicylate \| MFCD034267
Storage Temp	Room temperature
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives
      - Level5 Methoxybenzoic acids and derivatives
        Level6 P-methoxybenzoic acids and derivatives

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Methoxybenzoic acids and derivatives
Direct Parent	P-methoxybenzoic acids and derivatives
Alternative Parents	o-Hydroxybenzoic acid esters Salicylic acid and derivatives 3-halobenzoic acids and derivatives Methoxyphenols Phenoxy compounds P-bromophenols Anisoles Benzoyl derivatives Methoxybenzenes 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Bromobenzenes Aryl bromides Methyl esters Vinylogous acids Monocarboxylic acids and derivatives Organic oxides Organobromides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	P-methoxybenzoic acid or derivatives - O-hydroxybenzoic acid ester - Methoxyphenol - Benzoate ester - Salicylic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Anisole - Methoxybenzene - Benzoyl - 4-bromophenol - Phenoxy compound - Phenol ether - 4-halophenol - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Halobenzene - Bromobenzene - Aryl bromide - Aryl halide - Methyl ester - Vinylogous acid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Ether - Organohalogen compound - Organobromide - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.
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 5-bromo-2-hydroxy-4-methoxybenzoate
INCHI	InChI=1S/C9H9BrO4/c1-13-8-4-7(11)5(3-6(8)10)9(12)14-2/h3-4,11H,1-2H3
InChIKey	WLCVGKZBHDBQJN-UHFFFAOYSA-N
Smiles	COC1=C(C=C(C(=C1)O)C(=O)OC)Br
Isomeric SMILES	COC1=C(C=C(C(=C1)O)C(=O)OC)Br
Molecular Weight	261.074
Reaxy-Rn	2693006
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2693006&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	261.070 g/mol
XLogP3	2.600
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	259.968 Da
Monoisotopic Mass	259.968 Da
Topological Polar Surface Area	55.800 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	209.000
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

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