(R)-3-(1-(2，6-Dichloro-3-fluorophenyl)ethoxy)-2-nitropyridine - ≥97% , CAS No.877397-70-1

CAS: 877397-70-1 Cat. No.: E733017 Molecular Weight: 331.13 PubChem CID: 49765904

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC=C2)[N+](=O)[O-]
• IUPAC Name: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-nitropyridine
• InChIKey: VGDOUCIQKWTGJY-SSDOTTSWSA-N
• INCHI: 1S/C13H9Cl2FN2O3/c1-7(11-8(14)4-5-9(16)12(11)15)21-10-3-2-6-17-13(10)18(19)20/h2-7H,1H3/t7-/m1/s1
• Isomeric SMILES: C[C@H](C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC=C2)[N+](=O)[O-]
• PubChem CID: 49765904
• Molecular Weight: 331.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Nitroaromatic compounds Alkyl aryl ethers Fluorobenzenes Pyridines and derivatives Aryl chlorides Aryl fluorides Imidolactams Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organic salts Organochlorides Organofluorides Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - 1,3-dichlorobenzene - Alkyl aryl ether - Fluorobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Pyridine - Imidolactam - Heteroaromatic compound - Organic nitro compound - C-nitro compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Ether - Organic oxoazanium - Hydrocarbon derivative - Organic nitrogen compound - Organochloride - Organofluoride - Organohalogen compound - Organonitrogen compound - Organic oxide - Organooxygen compound - Organic oxygen compound - Organic salt - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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: 331.120 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 329.997 Da
• Monoisotopic Mass: 329.997 Da
• Topological Polar Surface Area: 67.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 372.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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