2-((2-Chloro-4-nitrophenoxy)methyl)pyridine - ≥95% , CAS No.179687-79-7

CAS: 179687-79-7 Cat. No.: M728939 Molecular Weight: 264.66 EC Number: 605-865-3 PubChem CID: 17469433

GRADE & PURITY ≥95%

Synonyms

3-Chloro-4-(2-pyridinylmethoxy)-1-nitrobenzene | 2-[(2-Chloro-4-nitrophenoxy)methyl]pyridine | Pyridine,2-[(2-chloro-4-nitrophenoxy)methyl]- | NeratinibImpurity35 | 2-((4-chloro-3-nitrophenoxy)methyl)pyridine

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

3-Chloro-4-(2-pyridinylmethoxy)-1-nitrobenzene | 2-[(2-Chloro-4-nitrophenoxy)methyl]pyridine | Pyridine, 2-[(2-chloro-4-nitrophenoxy)methyl]- | NeratinibImpurity35 | 2-((4-chloro-3-nitrophenoxy)methyl)pyridine

Specifications & Purity

≥95%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=NC(=C1)COC2=C(C=C(C=C2)[N+](=O)[O-])Cl
• IUPAC Name: 2-[(2-chloro-4-nitrophenoxy)methyl]pyridine
• InChIKey: GWYKHOLLVPAQFF-UHFFFAOYSA-N
• INCHI: 1S/C12H9ClN2O3/c13-11-7-10(15(16)17)4-5-12(11)18-8-9-3-1-2-6-14-9/h1-7H,8H2
• Isomeric SMILES: C1=CC=NC(=C1)COC2=C(C=C(C=C2)[N+](=O)[O-])Cl
• PubChem CID: 17469433
• Molecular Weight: 264.66

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Phenoxy compounds Phenol ethers Nitroaromatic compounds Alkyl aryl ethers Chlorobenzenes Pyridines and derivatives Aryl chlorides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organic salts Organochlorides Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrophenyl ether - Phenoxy compound - Nitroaromatic compound - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Pyridine - Heteroaromatic compound - Organic nitro compound - C-nitro compound - Ether - Azacycle - Organoheterocyclic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organochloride - Organic oxide - Organohalogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic nitrogen compound - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
• 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: 264.660 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 264.03 Da
• Monoisotopic Mass: 264.03 Da
• Topological Polar Surface Area: 67.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 285.000
• 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