Methyl 4-hydroxy-5-methoxy-2-nitrobenzoate - ≥97% , CAS No.27883-60-9

CAS: 27883-60-9 Cat. No.: M192498 Formule: C₉H₉NO₆ Poids moléculaire: 227.17

QUALITÉ & PURETÉ ≥97%

Synonyms

SCHEMBL5256629 | methyl 4-hydroxy-5-methoxy-2-nitrobenzoate | A876848 | DTXSID10634133 | 4-Hydroxy-5-methoxy-2-nitrobenzoic acid methyl ester | 4-HYDROXY-5-METHOXY-2-NITRO-BENZOIC ACID METHYL ESTER | Benzoic acid, 4-hydroxy-3-methoxy-6-nitro-, methyl este

Storage

Argon charged,Room temperature

Shipped In

Normal

Spécifications

Synonymes

SCHEMBL5256629 | methyl 4-hydroxy-5-methoxy-2-nitrobenzoate | A876848 | DTXSID10634133 | 4-Hydroxy-5-methoxy-2-nitrobenzoic acid methyl ester | 4-HYDROXY-5-METHOXY-2-NITRO-BENZOIC ACID METHYL ESTER | Benzoic acid, 4-hydroxy-3-methoxy-6-nitro-, methyl este

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Argon charged,Room temperature

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

Pubchem Sid

488200334

Sourires canoniques

COC1=C(C=C(C(=C1)C(=O)OC)[N+](=O)[O-])O

IUPAC Name

methyl 4-hydroxy-5-methoxy-2-nitrobenzoate

InChIKey

SKKNLIAUOSEGNQ-UHFFFAOYSA-N

INCHI

1S/C9H9NO6/c1-15-8-3-5(9(12)16-2)6(10(13)14)4-7(8)11/h3-4,11H,1-2H3

Isomères SMILES

COC1=C(C=C(C(=C1)C(=O)OC)[N+](=O)[O-])O

Poids moléculaire

227.17

Reaxy-Rn

2980282

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2980282&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: p-Hydroxybenzoic acid alkyl esters M-methoxybenzoic acids and derivatives Nitrophenyl ethers Methoxyphenols Nitrophenols Methoxyanilines Anisoles Benzoyl derivatives Phenoxy compounds Methoxybenzenes Nitroaromatic compounds Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Hydrocarbon derivatives Organic zwitterions Organic salts Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - P-hydroxybenzoic acid alkyl ester - P-hydroxybenzoic acid ester - Nitrophenyl ether - M-methoxybenzoic acid or derivatives - Nitrophenol - Methoxyphenol - Benzoate ester - Nitrobenzene - Methoxyaniline - Phenol ether - Phenoxy compound - Nitroaromatic compound - Benzoyl - Methoxybenzene - Anisole - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Methyl ester - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Ether - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Organic salt - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Hydrocarbon derivative - Organic oxide - Organic oxygen 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

• Poids moléculaire: 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 27883-60-9, the molecular formula is C9H9NO6, and the molecular weight is 227.17 g/mol. InChIKey SKKNLIAUOSEGNQ-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.