2-Chloro-1-iodo-4-methylbenzene - ≥95% , CAS No.116632-42-9

CAS: 116632-42-9 Cat. No.: C179787 Molecular Weight: 252.5 EC Number: 674-031-9

GRADE & PURITY ≥95%

Synonyms

SCHEMBL551259 | AC-9819 | Benzene, 2-chloro-1-iodo-4-methyl- | SY016884 | 3-Chloro-4-iodotoluene | 3-Chloro-4-iodo-toluene | DTXSID70373975 | 2-Chloro-1-iodo-4-methylbenzene, AldrichCPR | CK2354 | IFXSHBHXDHPWEO-UHFFFAOYSA-N | MFCD00079734 | AS-62004 | EN

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Synonyms

SCHEMBL551259 | AC-9819 | Benzene, 2-chloro-1-iodo-4-methyl- | SY016884 | 3-Chloro-4-iodotoluene | 3-Chloro-4-iodo-toluene | DTXSID70373975 | 2-Chloro-1-iodo-4-methylbenzene, AldrichCPR | CK2354 | IFXSHBHXDHPWEO-UHFFFAOYSA-N | MFCD00079734 | AS-62004 | EN

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)I)Cl
• IUPAC Name: 2-chloro-1-iodo-4-methylbenzene
• InChIKey: IFXSHBHXDHPWEO-UHFFFAOYSA-N
• INCHI: 1S/C7H6ClI/c1-5-2-3-7(9)6(8)4-5/h2-4H,1H3
• Isomeric SMILES: CC1=CC(=C(C=C1)I)Cl
• Molecular Weight: 252.5
• Reaxy-Rn: 4373464
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4373464&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 Chlorobenzenes Aryl iodides Aryl chlorides Organoiodides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Toluene - Iodobenzene - Chlorobenzene - Aryl iodide - Aryl halide - Aryl chloride - Hydrocarbon derivative - Organoiodide - Organochloride - 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 and heat sensitive
• Flash Point(°C): 105 °C
• Molecular Weight: 252.480 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 251.92 Da
• Monoisotopic Mass: 251.92 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