5-Chloro-2-iodo-3-methylphenol - ≥95% , CAS No.1150617-66-5

CAS: 1150617-66-5 Cat. No.: C731812 Molecular Weight: 268.48 PubChem CID: 40151805

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC(=C1I)O)Cl
• IUPAC Name: 5-chloro-2-iodo-3-methylphenol
• InChIKey: GNBAYTANZGQJIR-UHFFFAOYSA-N
• INCHI: 1S/C7H6ClIO/c1-4-2-5(8)3-6(10)7(4)9/h2-3,10H,1H3
• Isomeric SMILES: CC1=CC(=CC(=C1I)O)Cl
• PubChem CID: 40151805
• Molecular Weight: 268.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Cresols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Cresols
• Intermediate Tree Nodes: Not available
• Direct Parent: Meta cresols
• Alternative Parents: O-iodophenols M-chlorophenols Toluenes Iodobenzenes Chlorobenzenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl iodides Aryl chlorides Organooxygen compounds Organoiodides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-halophenol - 2-halophenol - 3-chlorophenol - M-cresol - 2-iodophenol - Chlorobenzene - Halobenzene - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Iodobenzene - Toluene - Monocyclic benzene moiety - Aryl iodide - Aryl halide - Aryl chloride - Organic oxygen compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organoiodide - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as meta cresols. These are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively.
• 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: 268.480 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 267.915 Da
• Monoisotopic Mass: 267.915 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 120.000
• 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