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Methyl 4-(bromomethyl)-3-nitrobenzoate - ≥95%, high purity , CAS No.88089-94-5

COA

Grade & Purity:

≥95%

Cas Number: 88089-94-5
Molecular Weight: 274.06
PubChem CID: 13399987

In stock

Item Number

M727470

Grouped product items
SKU	Size	Availability	Price
M727470-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$98.90
M727470-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$171.90
M727470-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$428.90
M727470-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,310.90

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	Nitrobenzoic acids and derivatives
Alternative Parents	Benzoic acid esters Nitrobenzenes Benzoyl derivatives Benzyl bromides Nitroaromatic compounds Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Alkyl bromides Organic oxides Organic salts Hydrocarbon derivatives Organobromides Organonitrogen compounds Organooxygen compounds Organic cations
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Nitrobenzoate - Benzoate ester - Nitrobenzene - Nitroaromatic compound - Benzoyl - Benzyl halide - Benzyl bromide - Methyl ester - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic oxoazanium - Organic salt - Organic nitrogen compound - Organobromide - Organonitrogen compound - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Alkyl halide - Alkyl bromide - Organooxygen compound - Organic oxygen compound - Organic cation - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
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(non-human)

Leishmania amazonensis (3813 Activities)

Explore this target

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

Trypanosoma cruzi (99888 Activities)

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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	methyl 4-(bromomethyl)-3-nitrobenzoate
INCHI	InChI=1S/C9H8BrNO4/c1-15-9(12)6-2-3-7(5-10)8(4-6)11(13)14/h2-4H,5H2,1H3
InChIKey	HYGYRBBZOHUETE-UHFFFAOYSA-N
Smiles	COC(=O)C1=CC(=C(C=C1)CBr)[N+](=O)[O-]
Isomeric SMILES	COC(=O)C1=CC(=C(C=C1)CBr)[N+](=O)[O-]
PubChem CID	13399987
Molecular Weight	274.06

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	274.070 g/mol
XLogP3	2.200
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	272.964 Da
Monoisotopic Mass	272.964 Da
Topological Polar Surface Area	72.100 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	253.000
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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