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3-(Methoxycarbonyl)-4-nitrobenzoic Acid - ≥97%, high purity , CAS No.64152-09-6

COA

Grade & Purity:

≥97%

Cas Number: 64152-09-6
Molecular Weight: 225.156
PubChem CID: 12350518

In stock

Item Number

N726716

Grouped product items
SKU	Size	Availability	Price
N726716-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$172.90
N726716-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$564.90
N726716-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,461.90

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 Phthalate esters
        Level7 m-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	m-Phthalate esters
Alternative Parents	M-phthalic acid and derivatives Nitrobenzoic acids and derivatives Benzoic acid esters Benzoic acids Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Methyl esters Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organic oxoazanium compounds Organic salts Hydrocarbon derivatives Organooxygen compounds Organonitrogen compounds Organic oxides Organic cations
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Meta-phthalic acid ester - Nitrobenzoate - Meta_phthalic_acid - Benzoate ester - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - Methyl ester - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Carboxylic acid - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as m-phthalate esters. These are ester derivatives of m-phthalic acids, which are based on a benzene 1,3-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	3-methoxycarbonyl-4-nitrobenzoic acid
INCHI	InChI=1S/C9H7NO6/c1-16-9(13)6-4-5(8(11)12)2-3-7(6)10(14)15/h2-4H,1H3,(H,11,12)
InChIKey	KRACQAXEQJJYLE-UHFFFAOYSA-N
Smiles	COC(=O)C1=C(C=CC(=C1)C(=O)O)[N+](=O)[O-]
Isomeric SMILES	COC(=O)C1=C(C=CC(=C1)C(=O)O)[N+](=O)[O-]
PubChem CID	12350518
Molecular Weight	225.156

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	225.150 g/mol
XLogP3	1.200
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	225.027 Da
Monoisotopic Mass	225.027 Da
Topological Polar Surface Area	109.000 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	310.000
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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