4-Chloro-3-methylphenyl methanesulfonate - ≥97% , CAS No.90555-52-5

CAS: 90555-52-5 Cat. No.: C1024504 Molecular Weight: 220.67 PubChem CID: 18621211

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1)OS(=O)(=O)C)Cl
• IUPAC Name: (4-chloro-3-methylphenyl) methanesulfonate
• InChIKey: MLGDKWFNPBAIPM-UHFFFAOYSA-N
• INCHI: 1S/C8H9ClO3S/c1-6-5-7(3-4-8(6)9)12-13(2,10)11/h3-5H,1-2H3
• Isomeric SMILES: CC1=C(C=CC(=C1)OS(=O)(=O)C)Cl
• PubChem CID: 18621211
• Molecular Weight: 220.67

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenoxy compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxy compounds
• Alternative Parents: Toluenes Chlorobenzenes Sulfonic acid esters Organosulfonic acid esters Aryl chlorides Sulfonyls Methanesulfonates Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Chlorobenzene - Toluene - Halobenzene - Aryl chloride - Aryl halide - Organosulfonic acid ester - Sulfonic acid ester - Sulfonyl - Methanesulfonate - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organochloride - Organohalogen compound - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy group.
• 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: 220.670 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 219.996 Da
• Monoisotopic Mass: 219.996 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 257.000
• 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