2-Methoxy-4-nitrobenzoic acid - ≥98% , CAS No.2597-56-0

CAS: 2597-56-0 Cat. No.: M472371 Formule: C₈H₇NO₅ Poids moléculaire: 197.14 Numéro CE: 219-998-6

GRADE & PURITY ≥98%

Synonyms

F0001-0863 | Benzoic acid, 2-methoxy-4-nitro- | 4-Nitro-o-anisic acid | MFCD00216573 | UNII-A9NZE47P3M | EN300-104290 | 2,5-dimethyl-furan-3-thiol | EINECS 219-998-6 | AMY15123 | AS-11476 | Z1188342997 | 2-Methoxy-4-nitrobenzoic acid, 98% | CL8988 | [(4,6

Storage

Room temperature

Vue d’ensemble

Description

2-Methoxy-4-nitrobenzoic acid is an alkoxybenzoic acid derivative. It has been reported to be synthesized by reacting 2-hydroxy-4-nitrobenzoic acid with methyl iodide and characterized by1H and13C-NMR spectra.2-Methoxy-4-nitrobenzoic acid may be used as a starting material in the following syntheses:2-Methoxy-4-nitrobenzamide, a nitroamide derivative.4-Amino-2-methoxybenzamide, an aminobenzamide derivative.N,2-Dimethoxy-N-methyl-4-nitrobenzamide, a Weinreb amide derivative.1-(2-Methoxy-4-nitrophenyl)-5-methylhex-2-yn-1-one, a ynone derivative.2,5-Constrained piperidine derivative, a potential CCR3 (Chemokine (C-C Motif) Receptor 3) antagonist.

Specifications

Synonymes

F0001-0863 | Benzoic acid, 2-methoxy-4-nitro- | 4-Nitro-o-anisic acid | MFCD00216573 | UNII-A9NZE47P3M | EN300-104290 | 2,5-dimethyl-furan-3-thiol | EINECS 219-998-6 | AMY15123 | AS-11476 | Z1188342997 | 2-Methoxy-4-nitrobenzoic acid, 98% | CL8988 | [(4,6

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 504754991
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754991
• Sourires canoniques: COC1=C(C=CC(=C1)[N+](=O)[O-])C(=O)O
• IUPAC Name: 2-methoxy-4-nitrobenzoic acid
• InChIKey: KPJXEWJRJKEOCD-UHFFFAOYSA-N
• INCHI: 1S/C8H7NO5/c1-14-7-4-5(9(12)13)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11)
• Isomères SMILES: COC1=C(C=CC(=C1)[N+](=O)[O-])C(=O)O
• Poids moléculaire: 197.14
• Reaxy-Rn: 2808432
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2808432&ln=

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: O-methoxybenzoic acids and derivatives Nitrophenyl ethers Benzoic acids Methoxyanilines Phenoxy compounds Anisoles Benzoyl derivatives Nitroaromatic compounds Methoxybenzenes Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Monocarboxylic acids and derivatives Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Nitrophenyl ether - O-methoxybenzoic acid or derivatives - Benzoic acid - Methoxyaniline - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Anisole - Benzoyl - Methoxybenzene - Phenol ether - Alkyl aryl ether - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - 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

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

Propriétés chimiques et physiques

• Point de fusion (°C): 146-148°C
• Poids moléculaire: 197.140 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 197.032 Da
• Monoisotopic Mass: 197.032 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 236.000
• 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 2597-56-0, the molecular formula is C8H7NO5, and the molecular weight is 197.14 g/mol. InChIKey KPJXEWJRJKEOCD-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.