Methyl 4-cyano-2-fluoro-5-nitrobenzoate - ≥95% , CAS No.1149388-51-1

CAS: 1149388-51-1 Cat. No.: M189801 Molecular Weight: 224.15

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=C(C=C(C(=C1)[N+](=O)[O-])C#N)F
• IUPAC Name: methyl 4-cyano-2-fluoro-5-nitrobenzoate
• InChIKey: BWXKIOJKNHOIID-UHFFFAOYSA-N
• INCHI: 1S/C9H5FN2O4/c1-16-9(13)6-3-8(12(14)15)5(4-11)2-7(6)10/h2-3H,1H3
• Isomeric SMILES: COC(=O)C1=C(C=C(C(=C1)[N+](=O)[O-])C#N)F
• Molecular Weight: 224.15
• Reaxy-Rn: 19148474
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19148474&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Triarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines
• Direct Parent: Triarylamines
• Alternative Parents: Benzoic acid esters 2-halobenzoic acids and derivatives Methoxyanilines Nitroaromatic compounds Benzoyl derivatives Benzonitriles Fluorobenzenes Fatty acid esters Vinylogous halides Methyl esters Enoate esters Trialkylamines Amino acids and derivatives Vinyl fluorides Propargyl-type 1,3-dipolar organic compounds Nitriles Monocarboxylic acids and derivatives Fluoroalkenes Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tertiary aromatic amine - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoate ester - Methoxyaniline - Benzoic acid or derivatives - Nitroaromatic compound - Benzoyl - Benzonitrile - Halobenzene - Fluorobenzene - Fatty acid ester - Fatty acyl - Benzenoid - Monocyclic benzene moiety - Vinylogous halide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Organic nitro compound - Tertiary aliphatic amine - Carboxylic acid ester - Amino acid or derivatives - Fluoroalkene - Haloalkene - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Vinyl halide - Vinyl fluoride - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as triarylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three aryl groups bonded to the amino nitrogen.
• 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: 224.140 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 224.023 Da
• Monoisotopic Mass: 224.023 Da
• Topological Polar Surface Area: 95.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 345.000
• 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