(2-Iodo-4-(trifluoromethyl)phenyl)methanol - ≥98% , CAS No.873005-49-3

CAS: 873005-49-3 Cat. No.: P734948 Molecular Weight: 302.04 PubChem CID: 71463983

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1C(F)(F)F)I)CO
• IUPAC Name: [2-iodo-4-(trifluoromethyl)phenyl]methanol
• InChIKey: KYPRZVRKNSVLNI-UHFFFAOYSA-N
• INCHI: 1S/C8H6F3IO/c9-8(10,11)6-2-1-5(4-13)7(12)3-6/h1-3,13H,4H2
• Isomeric SMILES: C1=CC(=C(C=C1C(F)(F)F)I)CO
• PubChem CID: 71463983
• Molecular Weight: 302.04

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Benzyl alcohols Iodobenzenes Aryl iodides Primary alcohols Organoiodides Organofluorides Hydrocarbon derivatives Aromatic alcohols Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Benzyl alcohol - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Alcohol - Organoiodide - Organofluoride - Organohalogen compound - Organooxygen compound - Primary alcohol - Aromatic alcohol - Hydrocarbon derivative - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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: 302.030 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 301.942 Da
• Monoisotopic Mass: 301.942 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 171.000
• 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