4-Hydroxy-3-Methoxy-5-Nitrobenzoic Acid - ≥98% , CAS No.15785-54-3

CAS: 15785-54-3 Cat. No.: H191169 Molecular Weight: 213.144 EC Number: 819-935-8

GRADE & PURITY ≥98%

Synonyms

EN300-120325 | 4-hydroxy-5-methoxy-3-nitrobenzoic acid | Benzoic acid, 4-hydroxy-3-methoxy-5-nitro- | 4-Hydroxy-3-methoxy-5-nitrobenzoic acid | AMY26924 | AEDVAGWYAKIOIM-UHFFFAOYSA-N | AS-20044 | A883473 | SY059764 | Q27451938 | AKOS015998371 | 4-Hydroxy-

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

EN300-120325 | 4-hydroxy-5-methoxy-3-nitrobenzoic acid | Benzoic acid, 4-hydroxy-3-methoxy-5-nitro- | 4-Hydroxy-3-methoxy-5-nitrobenzoic acid | AMY26924 | AEDVAGWYAKIOIM-UHFFFAOYSA-N | AS-20044 | A883473 | SY059764 | Q27451938 | AKOS015998371 | 4-Hydroxy-

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504767878
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767878
• Canonical Smiles: COC1=CC(=CC(=C1O)[N+](=O)[O-])C(=O)O
• IUPAC Name: 4-hydroxy-3-methoxy-5-nitrobenzoic acid
• InChIKey: AEDVAGWYAKIOIM-UHFFFAOYSA-N
• INCHI: 1S/C8H7NO6/c1-15-6-3-4(8(11)12)2-5(7(6)10)9(13)14/h2-3,10H,1H3,(H,11,12)
• Isomeric SMILES: COC1=CC(=CC(=C1O)[N+](=O)[O-])C(=O)O
• Molecular Weight: 213.144
• Reaxy-Rn: 2860354
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2860354&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: Nitrophenyl ethers M-methoxybenzoic acids and derivatives Nitrophenols Methoxyphenols Hydroxybenzoic acid derivatives 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 Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organic salts Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - M-methoxybenzoic acid or derivatives - Nitrophenyl ether - Hydroxybenzoic acid - Methoxyphenol - Nitrophenol - Benzoic acid - Nitrobenzene - Methoxyaniline - Methoxybenzene - Benzoyl - Phenoxy compound - Nitroaromatic compound - Phenol ether - Anisole - Alkyl aryl ether - Phenol - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Carboxylic acid - Ether - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic salt - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic cation - 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: 213.140 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 213.027 Da
• Monoisotopic Mass: 213.027 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 262.000
• 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