Phenol, 5-iodo-2-methoxy- - ≥98% , CAS No.160257-85-2

CAS: 160257-85-2 Cat. No.: P1052346 Molecular Weight: 250.04 EC Number: 687-290-8 PubChem CID: 9834797

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)I)O
• IUPAC Name: 5-iodo-2-methoxyphenol
• InChIKey: PUJBOIRXGIWNQL-UHFFFAOYSA-N
• INCHI: 1S/C7H7IO2/c1-10-7-3-2-5(8)4-6(7)9/h2-4,9H,1H3
• Isomeric SMILES: COC1=C(C=C(C=C1)I)O
• PubChem CID: 9834797
• Molecular Weight: 250.04

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Methoxyphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyphenols
• Alternative Parents: Phenoxy compounds Methoxybenzenes M-iodophenols Anisoles Iodobenzenes Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl iodides Organoiodides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Methoxyphenol - Anisole - 3-halophenol - 3-iodophenol - Phenoxy compound - Phenol ether - Methoxybenzene - Iodobenzene - Alkyl aryl ether - Halobenzene - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Aryl halide - Aryl iodide - Monocyclic benzene moiety - Ether - Organooxygen compound - Organoiodide - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
• 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: 250.030 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 249.949 Da
• Monoisotopic Mass: 249.949 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 108.000
• 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