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

CAS: 27883-60-9 Cat. No.: M192498 Molecular Weight: 227.17

GRADE & PURITY ≥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

Specifications

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

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488200334
• Canonical Smiles: 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
• Isomeric SMILES: COC1=C(C=C(C(=C1)C(=O)OC)[N+](=O)[O-])O
• Molecular Weight: 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
    • 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-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

Chemical and Physical Properties

• Molecular Weight: 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