Methyl 4-chloro-5-fluoro-2-nitrobenzoate - ≥98% , CAS No.1113049-81-2

CAS: 1113049-81-2 Cat. No.: M575099 Molecular Weight: 233.58

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488201989
• Canonical Smiles: COC(=O)C1=CC(=C(C=C1[N+](=O)[O-])Cl)F
• IUPAC Name: methyl 4-chloro-5-fluoro-2-nitrobenzoate
• InChIKey: YRNCZPUTFIMKNT-UHFFFAOYSA-N
• INCHI: 1S/C8H5ClFNO4/c1-15-8(12)4-2-6(10)5(9)3-7(4)11(13)14/h2-3H,1H3
• Isomeric SMILES: COC(=O)C1=CC(=C(C=C1[N+](=O)[O-])Cl)F
• Molecular Weight: 233.58
• Reaxy-Rn: 18979805
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18979805&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: 3-halobenzoic acids and derivatives 4-halobenzoic acids and derivatives Benzoic acid esters Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Fluorobenzenes Chlorobenzenes Aryl fluorides Aryl chlorides Methyl esters Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Organic oxides Organofluorides Organooxygen compounds Hydrocarbon derivatives Organonitrogen compounds Organic salts Organochlorides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - 3-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoate ester - Nitrobenzene - Benzoyl - Nitroaromatic compound - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl halide - Aryl fluoride - Methyl ester - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organooxygen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organic salt - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organochloride - 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: 233.580 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 232.989 Da
• Monoisotopic Mass: 232.989 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 270.000
• 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