5-Bromo-2-iodotoluene - ≥98% , CAS No.116632-39-4

CAS: 116632-39-4 Cat. No.: B138065 Molecular Weight: 296.93 EC Number: 629-570-4

GRADE & PURITY ≥98%

Synonyms

5-Bromo-2-Iodomethylbenzene | Z1269231220 | 4-Bromo-2-methyliodobenzene | 4-bromo-2-methyl-iodobenzene | AKOS005258093 | B2069 | SCHEMBL332319 | 1-bromo-4-iodo-5-methylbenzene | 4-bromo-1-iodo-2-methylbenzene | 5-Bromo-2-iodotoluene | 5-bromo-2-iodo-1-met

Storage

Protected from light,Room temperature

Shipped In

Normal

Overview

5-Bromo-2-iodotoluene is used as a medical intermediate and in organic synthesis.

Specifications

Synonyms

5-Bromo-2-Iodomethylbenzene | Z1269231220 | 4-Bromo-2-methyliodobenzene | 4-bromo-2-methyl-iodobenzene | AKOS005258093 | B2069 | SCHEMBL332319 | 1-bromo-4-iodo-5-methylbenzene | 4-bromo-1-iodo-2-methylbenzene | 5-Bromo-2-iodotoluene | 5-bromo-2-iodo-1-met

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488192288
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192288
• Canonical Smiles: CC1=C(C=CC(=C1)Br)I
• IUPAC Name: 4-bromo-1-iodo-2-methylbenzene
• InChIKey: GHTUADBHTFHMNI-UHFFFAOYSA-N
• INCHI: 1S/C7H6BrI/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3
• Isomeric SMILES: CC1=C(C=CC(=C1)Br)I
• WGK Germany: 3
• Molecular Weight: 296.93
• Reaxy-Rn: 2325157
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2325157&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Iodobenzenes
• Alternative Parents: Toluenes Bromobenzenes Aryl iodides Aryl bromides Organoiodides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Toluene - Iodobenzene - Bromobenzene - Aryl iodide - Aryl halide - Aryl bromide - Hydrocarbon derivative - Organoiodide - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as iodobenzenes. These are aromatic compounds containing one or more iodine atoms attached to a benzene.
• 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
• Refractive Index: 1.6515
• Flash Point(°F): 230 °F
• Flash Point(°C): 110 °C
• Boil Point(°C): 262-265℃
• Molecular Weight: 296.930 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 295.87 Da
• Monoisotopic Mass: 295.87 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 94.900
• 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