Benzenamine, 5-chloro-4-nitro-2-(phenylmethoxy)- - ≥95% , CAS No.118534-36-4

CAS: 118534-36-4 Cat. No.: B1347928 Molecular Weight: 278.69

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: C1=CC=C(C=C1)COC2=CC(=C(C=C2N)Cl)[N+](=O)[O-]
• IUPAC Name: 5-chloro-4-nitro-2-phenylmethoxyaniline
• InChIKey: AKEPGVUQZMXFOD-UHFFFAOYSA-N
• INCHI: 1S/C13H11ClN2O3/c14-10-6-11(15)13(7-12(10)16(17)18)19-8-9-4-2-1-3-5-9/h1-7H,8,15H2
• Molecular Weight: 278.69

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: Aminophenyl ethers Phenoxy compounds Nitroaromatic compounds Aniline and substituted anilines Chlorobenzenes Alkyl aryl ethers Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary amines Organochlorides Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Aminophenyl ether - Phenoxy compound - Nitroaromatic compound - Aniline or substituted anilines - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Organic nitro compound - C-nitro compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Organic oxoazanium - Organic zwitterion - Organonitrogen compound - Organochloride - Organooxygen compound - Organohalogen compound - Amine - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Primary amine - Aromatic homomonocyclic 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: 278.690 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 278.046 Da
• Monoisotopic Mass: 278.046 Da
• Topological Polar Surface Area: 81.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 305.000
• 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