2-Bromo-5-methylsulfonylnitrobenzene - ≥98% , CAS No.94832-06-1

CAS: 94832-06-1 Cat. No.: B188557 Molecular Weight: 280.1

GRADE & PURITY ≥98%

Synonyms

MFCD00054605 | bromo-4-methylsulfonyl-2-nitrobenzene | CB29 (derivative 15) | 2-Bromo-5-methylsulfonylnitrobenzene | 1-Bromo-4-(methylsulfonyl)-2-nitrobenzene | AS-65057 | ZRANEAXTVRBKGK-UHFFFAOYSA-N | 1-Bromo-4-(methylsulphonyl)-2-nitrobenzene | AKOS0158

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD00054605 | bromo-4-methylsulfonyl-2-nitrobenzene | CB29 (derivative 15) | 2-Bromo-5-methylsulfonylnitrobenzene | 1-Bromo-4-(methylsulfonyl)-2-nitrobenzene | AS-65057 | ZRANEAXTVRBKGK-UHFFFAOYSA-N | 1-Bromo-4-(methylsulphonyl)-2-nitrobenzene | AKOS0158

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)C1=CC(=C(C=C1)Br)[N+](=O)[O-]
• IUPAC Name: 1-bromo-4-methylsulfonyl-2-nitrobenzene
• InChIKey: ZRANEAXTVRBKGK-UHFFFAOYSA-N
• INCHI: 1S/C7H6BrNO4S/c1-14(12,13)5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
• Isomeric SMILES: CS(=O)(=O)C1=CC(=C(C=C1)Br)[N+](=O)[O-]
• Molecular Weight: 280.1
• Reaxy-Rn: 19729752
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19729752&ln=

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: Benzenesulfonyl compounds Nitroaromatic compounds Bromobenzenes Aryl bromides Sulfones Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl group - Nitrobenzene - Nitroaromatic compound - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Sulfone - Sulfonyl - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - 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

• Molecular Weight: 280.100 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 278.92 Da
• Monoisotopic Mass: 278.92 Da
• Topological Polar Surface Area: 88.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 318.000
• 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