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2-Bromo-4-(methoxycarbonyl)benzoic acid - ≥97%, high purity , CAS No.911799-84-3

COA

Grade & Purity:

≥97%

Cas Number: 911799-84-3
Molecular Weight: 259.05
PubChem CID: 53417931

In stock

Item Number

B770110

Grouped product items
SKU	Size	Availability	Price	Qty
B770110-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$169.90
B770110-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$255.90

Basic Description

Specifications & Purity	≥97%
Storage Temp	Room temperature,Desiccated
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Phthalic acid and derivatives - Phthalate esters
Direct Parent	p-Phthalate esters
Alternative Parents	P-phthalic acid and derivatives 2-halobenzoic acids 3-halobenzoic acids and derivatives Benzoic acid esters Halobenzoic acids Benzoic acids Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Bromobenzenes Aryl bromides Methyl esters Vinylogous halides Hydrocarbon derivatives Organic oxides Organobromides Organooxygen compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Para-phthalic acid ester - Para_phthalic_acid - Benzoate ester - Halobenzoic acid - 2-halobenzoic acid - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoic acid - Benzoyl - 1-carboxy-2-haloaromatic compound - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Vinylogous halide - Methyl ester - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as p-phthalate esters. These are ester derivatives of p-phthalic acids, which are based on a benzene 1,4-dicarboxylic acid skeleton.
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	2-bromo-4-methoxycarbonylbenzoic acid
INCHI	InChI=1S/C9H7BrO4/c1-14-9(13)5-2-3-6(8(11)12)7(10)4-5/h2-4H,1H3,(H,11,12)
InChIKey	NVIVSQBLUICPCL-UHFFFAOYSA-N
Smiles	COC(=O)C1=CC(=C(C=C1)C(=O)O)Br
Isomeric SMILES	COC(=O)C1=CC(=C(C=C1)C(=O)O)Br
PubChem CID	53417931
Molecular Weight	259.05

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	2.900
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	241.000
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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