Methyl 2-fluoro-4-methoxy-5-nitrobenzoate - ≥95% , CAS No.313533-91-4

CAS: 313533-91-4 Cat. No.: M971649 Molecular Weight: 229.16 PubChem CID: 23404649

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C(=C1)F)C(=O)OC)[N+](=O)[O-]
• IUPAC Name: methyl 2-fluoro-4-methoxy-5-nitrobenzoate
• InChIKey: DVRXJAVRVBKYJS-UHFFFAOYSA-N
• INCHI: 1S/C9H8FNO5/c1-15-8-4-6(10)5(9(12)16-2)3-7(8)11(13)14/h3-4H,1-2H3
• Isomeric SMILES: COC1=C(C=C(C(=C1)F)C(=O)OC)[N+](=O)[O-]
• PubChem CID: 23404649
• Molecular Weight: 229.16

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-methoxybenzoic acids and derivatives Nitrophenyl ethers 2-halobenzoic acids and derivatives Benzoic acid esters Methoxyanilines Anisoles Benzoyl derivatives Phenoxy compounds Methoxybenzenes Nitroaromatic compounds Fluorobenzenes Alkyl aryl ethers Aryl fluorides Methyl esters Vinylogous halides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organic salts Organofluorides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Nitrophenyl ether - P-methoxybenzoic acid or derivatives - Benzoate ester - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Nitrobenzene - Methoxyaniline - Anisole - Phenoxy compound - Nitroaromatic compound - Benzoyl - Methoxybenzene - Phenol ether - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Vinylogous halide - Methyl ester - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carboxylic acid derivative - Ether - Organic salt - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organic oxide - Organic oxygen compound - Organofluoride - Organonitrogen compound - 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: 229.160 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 229.039 Da
• Monoisotopic Mass: 229.039 Da
• Topological Polar Surface Area: 81.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 280.000
• 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