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3-Bromo-4-methoxy-5-nitro-benzoic acid - ≥95%, high purity , CAS No.954815-08-8

COA

Grade & Purity:

≥95%

Cas Number: 954815-08-8
Molecular Weight: 276.04
PubChem CID: 17733362

In stock

Item Number

B728959

Grouped product items
SKU	Size	Availability	Price
B728959-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$68.90
B728959-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$101.90
B728959-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$305.90
B728959-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,220.90

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	P-methoxybenzoic acids and derivatives Nitrophenyl ethers 3-halobenzoic acids Halobenzoic acids Benzoic acids Methoxyanilines Anisoles Phenoxy compounds Benzoyl derivatives Methoxybenzenes Nitroaromatic compounds Bromobenzenes Alkyl aryl ethers Aryl bromides Carboxylic acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organobromides Hydrocarbon derivatives Organonitrogen compounds Organic salts Organic oxides Organic cations
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Nitrobenzoate - Nitrophenyl ether - P-methoxybenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Nitrobenzene - Benzoic acid - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Phenol ether - Anisole - Benzoyl - Methoxybenzene - Halobenzene - Bromobenzene - Alkyl aryl ether - Aryl halide - Aryl bromide - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Carboxylic acid - Ether - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic salt - Organooxygen compound - Organonitrogen compound - Organohalogen compound - Organic nitrogen compound - Organobromide - 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

Names and Identifiers

IUPAC Name	3-bromo-4-methoxy-5-nitrobenzoic acid
INCHI	InChI=1S/C8H6BrNO5/c1-15-7-5(9)2-4(8(11)12)3-6(7)10(13)14/h2-3H,1H3,(H,11,12)
InChIKey	WYCKROZPOJCKCA-UHFFFAOYSA-N
Smiles	COC1=C(C=C(C=C1Br)C(=O)O)[N+](=O)[O-]
Isomeric SMILES	COC1=C(C=C(C=C1Br)C(=O)O)[N+](=O)[O-]
PubChem CID	17733362
Molecular Weight	276.04

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	276.040 g/mol
XLogP3	1.900
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	274.943 Da
Monoisotopic Mass	274.943 Da
Topological Polar Surface Area	92.400 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	266.000
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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