3-Iodo-4-methoxytoluene - ≥98% , CAS No.50597-88-1

CAS: 50597-88-1 Cat. No.: I357171 Molecular Weight: 248.06

GRADE & PURITY ≥98%

Synonyms

2-Iodo-4-methylanisole | AMY28060 | 2-Iodo-1-methoxy-4-methylbenzene | 2-iodo-1-methoxy-4-methyl-benzene | DTXSID30198641 | MFCD00060660 | 3-Iodo-4-methoxytoluene | AKOS009319651 | SCHEMBL3864377 | AS-58023 | AC-25937 | 2-Iodo-1-methoxy-4-methylbenzene #

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

2-Iodo-4-methylanisole | AMY28060 | 2-Iodo-1-methoxy-4-methylbenzene | 2-iodo-1-methoxy-4-methyl-benzene | DTXSID30198641 | MFCD00060660 | 3-Iodo-4-methoxytoluene | AKOS009319651 | SCHEMBL3864377 | AS-58023 | AC-25937 | 2-Iodo-1-methoxy-4-methylbenzene #

Specifications & Purity

≥98%

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)OC)I
• IUPAC Name: 2-iodo-1-methoxy-4-methylbenzene
• InChIKey: OASGOCIPNQWXLR-UHFFFAOYSA-N
• INCHI: 1S/C8H9IO/c1-6-3-4-8(10-2)7(9)5-6/h3-5H,1-2H3
• Isomeric SMILES: CC1=CC(=C(C=C1)OC)I
• Molecular Weight: 248.06
• Reaxy-Rn: 3126237
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3126237&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Toluenes Iodobenzenes Alkyl aryl ethers Aryl iodides Organoiodides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Halobenzene - Iodobenzene - Toluene - Monocyclic benzene moiety - Aryl iodide - Aryl halide - Ether - Organohalogen compound - Organic oxygen compound - Organoiodide - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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
• Boil Point(°C): 257.6° C at 760 mmHg (Predicted)
• Melt Point(°C): 28-30° C
• Molecular Weight: 248.060 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 247.97 Da
• Monoisotopic Mass: 247.97 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 105.000
• 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