1-(benzylsulfanyl)-2-nitrobenzene - ≥95% , CAS No.22057-44-9

CAS: 22057-44-9 Cat. No.: N697576 Molecular Weight: 245.3 PubChem CID: 370021

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CSC2=CC=CC=C2[N+](=O)[O-]
• IUPAC Name: 1-benzylsulfanyl-2-nitrobenzene
• InChIKey: BNRRWFHXFMJHDW-UHFFFAOYSA-N
• INCHI: 1S/C13H11NO2S/c15-14(16)12-8-4-5-9-13(12)17-10-11-6-2-1-3-7-11/h1-9H,10H2
• Isomeric SMILES: C1=CC=C(C=C1)CSC2=CC=CC=C2[N+](=O)[O-]
• PubChem CID: 370021
• Molecular Weight: 245.3

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: Nitrobenzenes
• Alternative Parents: Thiophenol ethers Nitroaromatic compounds Alkylarylthioethers Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Aryl thioether - Nitroaromatic compound - Thiophenol ether - Alkylarylthioether - C-nitro compound - Organic nitro compound - Organic oxoazanium - Thioether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Sulfenyl compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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

• Melt Point(°C): 80-81°
• Molecular Weight: 245.300 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 245.051 Da
• Monoisotopic Mass: 245.051 Da
• Topological Polar Surface Area: 71.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 248.000
• 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