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2-bromobenzene-1，3-dicarboxylic acid - ≥95%, high purity , CAS No.22433-91-6

COA

Grade & Purity:

≥95%

Cas Number: 22433-91-6
Molecular Weight: 245.03
PubChem CID: 329530

In stock

Item Number

B697410

Grouped product items
SKU	Size	Availability	Price
B697410-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$96.90
B697410-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$245.90
B697410-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$714.90

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 M-phthalic acid and derivatives

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Phthalic acid and derivatives
Direct Parent	M-phthalic acid and derivatives
Alternative Parents	Halobenzoic acids 2-halobenzoic acids Benzoic acids Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Bromobenzenes Aryl bromides Vinylogous halides Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Meta_phthalic_acid - Halobenzoic acid - 2-halobenzoic acid - 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 - Carboxylic acid - Carboxylic acid derivative - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as m-phthalic acid and derivatives. These are aromatic compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 2.
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

Associated Targets(Human)

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

Discover Target: KDM4A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	2-bromobenzene-1,3-dicarboxylic acid
INCHI	InChI=1S/C8H5BrO4/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKey	LOICBODWTPYJIW-UHFFFAOYSA-N
Smiles	C1=CC(=C(C(=C1)C(=O)O)Br)C(=O)O
Isomeric SMILES	C1=CC(=C(C(=C1)C(=O)O)Br)C(=O)O
PubChem CID	329530
Molecular Weight	245.03

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	245.030 g/mol
XLogP3	1.700
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	243.937 Da
Monoisotopic Mass	243.937 Da
Topological Polar Surface Area	74.600 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	206.000
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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