Methyl 3-hydroxy-2-nitrobenzoate - ≥97% , CAS No.89942-77-8

CAS: 89942-77-8 Cat. No.: M187935 Molecular Weight: 197.15 EC Number: 810-595-6

GRADE & PURITY ≥97%

Synonyms

EN300-98787 | FT-0709309 | MFCD09951956 | 3-hydroxy-2-nitrobenzoic acid methyl ester | 3-hydroxy-2-nitro-benzoic acid methyl ester | Z1198265948 | A852485 | AMY20552 | SCHEMBL206164 | methyl 3-hydroxy -2-nitrobenzoate | DTXSID90546028 | FHCNMPYMCKHBTK-UHF

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

EN300-98787 | FT-0709309 | MFCD09951956 | 3-hydroxy-2-nitrobenzoic acid methyl ester | 3-hydroxy-2-nitro-benzoic acid methyl ester | Z1198265948 | A852485 | AMY20552 | SCHEMBL206164 | methyl 3-hydroxy -2-nitrobenzoate | DTXSID90546028 | FHCNMPYMCKHBTK-UHF

Specifications & Purity

≥97%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=C(C(=CC=C1)O)[N+](=O)[O-]
• IUPAC Name: methyl 3-hydroxy-2-nitrobenzoate
• InChIKey: FHCNMPYMCKHBTK-UHFFFAOYSA-N
• INCHI: 1S/C8H7NO5/c1-14-8(11)5-3-2-4-6(10)7(5)9(12)13/h2-4,10H,1H3
• Isomeric SMILES: COC(=O)C1=C(C(=CC=C1)O)[N+](=O)[O-]
• Molecular Weight: 197.15
• Reaxy-Rn: 2649502
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2649502&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: m-Hydroxybenzoic acid esters Nitrophenols Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives Organic salts Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - M-hydroxybenzoic acid ester - Benzoate ester - Nitrophenol - Nitrobenzene - Nitroaromatic compound - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Methyl ester - C-nitro compound - Organic nitro compound - Carboxylic acid ester - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carboxylic acid derivative - Organic 1,3-dipolar compound - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - 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: 197.140 g/mol
• XLogP3: 1.900
• 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