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Methyl 3-Bromo-5-Formyl-4-Hydroxybenzoate - ≥97%, high purity , CAS No.706820-79-3

COA

Grade & Purity:

≥97%

Cas Number: 706820-79-3
PubChem CID: 71711084

In stock

Item Number

M735005

Grouped product items
SKU	Size	Availability	Price
M735005-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$169.90
M735005-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$299.90
M735005-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$906.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives
      - Level5 Benzoic acid esters
        Level6 p-Hydroxybenzoic acid esters
        Level7 p-Hydroxybenzoic acid alkyl esters

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Benzoic acid esters - p-Hydroxybenzoic acid esters
Direct Parent	p-Hydroxybenzoic acid alkyl esters
Alternative Parents	3-halobenzoic acids and derivatives Hydroxybenzaldehydes O-bromophenols Benzoyl derivatives Bromobenzenes Aryl bromides Vinylogous acids Methyl esters Organobromides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	P-hydroxybenzoic acid alkyl ester - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Hydroxybenzaldehyde - Benzaldehyde - Benzoyl - 2-halophenol - 2-bromophenol - Bromobenzene - Aryl-aldehyde - Phenol - Halobenzene - Aryl bromide - Aryl halide - Vinylogous acid - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organooxygen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl 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 3-bromo-5-formyl-4-hydroxybenzoate
INCHI	InChI=1S/C9H7BrO4/c1-14-9(13)5-2-6(4-11)8(12)7(10)3-5/h2-4,12H,1H3
InChIKey	XHKGRKFKESLQFV-UHFFFAOYSA-N
Smiles	COC(=O)C1=CC(=C(C(=C1)Br)O)C=O
Isomeric SMILES	COC(=O)C1=CC(=C(C(=C1)Br)O)C=O
Alternate CAS	706820-79-3
PubChem CID	71711084

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	259.050 g/mol
XLogP3	2.100
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	257.953 Da
Monoisotopic Mass	257.953 Da
Topological Polar Surface Area	63.600 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	231.000
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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