Methyl 4-(4-chlorophenoxy)-3-nitrobenzenecarboxylate , CAS No.320416-58-8

CAS: 320416-58-8 Cat. No.: M1279177 Molecular Weight: 307.69 PubChem CID: 2763473

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC(=C(C=C1)OC2=CC=C(C=C2)Cl)[N+](=O)[O-]
• IUPAC Name: methyl 4-(4-chlorophenoxy)-3-nitrobenzoate
• InChIKey: DHRPZVIKUJORGC-UHFFFAOYSA-N
• INCHI: 1S/C14H10ClNO5/c1-20-14(17)9-2-7-13(12(8-9)16(18)19)21-11-5-3-10(15)4-6-11/h2-8H,1H3
• Isomeric SMILES: COC(=O)C1=CC(=C(C=C1)OC2=CC=C(C=C2)Cl)[N+](=O)[O-]
• PubChem CID: 2763473
• Molecular Weight: 307.69

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Nitrobenzoic acids and derivatives Diarylethers Benzoic acid esters Nitrobenzenes Phenol ethers Nitroaromatic compounds Phenoxy compounds Benzoyl derivatives Chlorobenzenes Aryl chlorides Methyl esters Organic oxoazanium compounds Monocarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Nitrobenzoate - Diaryl ether - Benzoate ester - Nitrobenzene - Benzoic acid or derivatives - Phenoxy compound - Phenol ether - Nitroaromatic compound - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Methyl ester - C-nitro compound - Carboxylic acid ester - Organic nitro compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Ether - Monocarboxylic acid or derivatives - Organic oxoazanium - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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: 307.680 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 307.025 Da
• Monoisotopic Mass: 307.025 Da
• Topological Polar Surface Area: 81.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 378.000
• 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