2，4-diMethoxy-5-nitrobenzoic acid - ≥95% , CAS No.90564-41-3

CAS: 90564-41-3 Cat. No.: D727430 Formula: C₉H₉NO₆ Peso molecolare: 227.17 PubChem CID: 13307660

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Proprietà del prodotto

• ALogP: 1.2

Nomi e identificatori

• Sorrisi canonici: COC1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])OC
• IUPAC Name: 2,4-dimethoxy-5-nitrobenzoic acid
• InChIKey: RECRLCHPXXOYHZ-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO6/c1-15-7-4-8(16-2)6(10(13)14)3-5(7)9(11)12/h3-4H,1-2H3,(H,11,12)
• Isomeri SMILES: COC1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])OC
• PubChem CID: 13307660
• Peso molecolare: 227.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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 O-methoxybenzoic acids and derivatives Nitrophenyl ethers Dimethoxybenzenes Benzoic acids Methoxyanilines Phenoxy compounds Anisoles Benzoyl derivatives Nitroaromatic compounds Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Organic salts Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Nitrophenyl ether - O-methoxybenzoic acid or derivatives - P-methoxybenzoic acid or derivatives - M-dimethoxybenzene - Dimethoxybenzene - Benzoic acid - Nitrobenzene - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Benzoyl - Methoxybenzene - Phenol ether - Alkyl aryl ether - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Ether - Carboxylic acid - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Organic salt - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic homomonocyclic compound
• Descrizione: 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

Data sources

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

Proprietà chimiche e fisiche

• Peso molecolare: 227.170 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 227.043 Da
• Monoisotopic Mass: 227.043 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 276.000
• 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

Domande frequenti

How should this product be stored?

Store at room temperature.

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 90564-41-3, the molecular formula is C9H9NO6, and the molecular weight is 227.17 g/mol. InChIKey RECRLCHPXXOYHZ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.