1-Bromo-3-iodo-5-nitrobenzene - ≥98% , CAS No.861601-15-2

CAS: 861601-15-2 Cat. No.: B590385 Molecular Weight: 327.9

GRADE & PURITY ≥98%

Synonyms

MFCD13194576 | AKOS016007123 | DTXSID20670340 | AS-40313 | FT-0738888 | A863289 | 1-bromo-3-iodo-5-nitrobenzene | 1-Bromo-3-iodo-5-nitro-benzene | SY030026 | KHHGBDKCMRQYQX-UHFFFAOYSA-N | 3-bromo-5-iodonitrobenzene | AMY32319 | SCHEMBL220173

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

MFCD13194576 | AKOS016007123 | DTXSID20670340 | AS-40313 | FT-0738888 | A863289 | 1-bromo-3-iodo-5-nitrobenzene | 1-Bromo-3-iodo-5-nitro-benzene | SY030026 | KHHGBDKCMRQYQX-UHFFFAOYSA-N | 3-bromo-5-iodonitrobenzene | AMY32319 | SCHEMBL220173

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C=C1Br)I)[N+](=O)[O-]
• IUPAC Name: 1-bromo-3-iodo-5-nitrobenzene
• InChIKey: KHHGBDKCMRQYQX-UHFFFAOYSA-N
• INCHI: 1S/C6H3BrINO2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H
• Isomeric SMILES: C1=C(C=C(C=C1Br)I)[N+](=O)[O-]
• Alternate CAS: 861601-15-2
• Molecular Weight: 327.9
• Reaxy-Rn: 3245644
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3245644&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: Nitroaromatic compounds Iodobenzenes Bromobenzenes Aryl iodides Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organoiodides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Bromobenzene - Halobenzene - Iodobenzene - Aryl bromide - Aryl halide - Aryl iodide - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organohalogen compound - Organobromide - Organoiodide - Organonitrogen 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

• Sensitivity: light sensitive
• Molecular Weight: 327.900 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 326.839 Da
• Monoisotopic Mass: 326.839 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 161.000
• 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