4-Isopropoxybenzenesulfonyl Chloride - ≥97% , CAS No.98995-40-5

CAS: 98995-40-5 Cat. No.: I122711 Molecular Weight: 234.69 Beilstein Registry Number: 3269058 EC Number: 679-290-1

GRADE & PURITY ≥97%

Synonyms

4-Isopropoxybenzenesulfonyl chloride | 4-Isopropoxy-benzenesulfonyl chloride | AMY900 | SCHEMBL344199 | 4-isopropoxy benzenesulfonyl chloride | 4-Isopropoxyphenylsulfonyl Chloride | AS-17577 | 4-Isopropoxybenzenesulfonylchloride | F1974-0027 | 4-(propan-2

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

4-Isopropoxybenzenesulfonyl chloride | 4-Isopropoxy-benzenesulfonyl chloride | AMY900 | SCHEMBL344199 | 4-isopropoxy benzenesulfonyl chloride | 4-Isopropoxyphenylsulfonyl Chloride | AS-17577 | 4-Isopropoxybenzenesulfonylchloride | F1974-0027 | 4-(propan-2

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)OC1=CC=C(C=C1)S(=O)(=O)Cl
• IUPAC Name: 4-propan-2-yloxybenzenesulfonyl chloride
• InChIKey: IJWCRHKAQNFJLT-UHFFFAOYSA-N
• INCHI: 1S/C9H11ClO3S/c1-7(2)13-8-3-5-9(6-4-8)14(10,11)12/h3-7H,1-2H3
• Isomeric SMILES: CC(C)OC1=CC=C(C=C1)S(=O)(=O)Cl
• UN Number: 3261
• Molecular Weight: 234.69
• Beilstein: 3269058
• Reaxy-Rn: 3269058
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3269058&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonyl compounds
        • Level5 Benzenesulfonyl halides
          • Level6 Benzenesulfonyl chlorides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Benzenesulfonyl halides
• Direct Parent: Benzenesulfonyl chlorides
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl chloride - Phenoxy compound - Phenol ether - Alkyl aryl ether - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Sulfonyl halide - Sulfonyl - Ether - Organic oxygen compound - Organic oxide - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonyl chlorides. These are aromatic compounds containing a benzenesulfonyl group, where the sulfonyl moiety is singly boned to a chloride atom.
• 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

• Solubility: Soluble in Toluene
• Sensitivity: Moisture Sensitive；Heat Sensitive
• Flash Point(°C): 156 °C
• Boil Point(°C): 113°C/0.01mmHg
• Melt Point(°C): 38°C
• Molecular Weight: 234.700 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 234.012 Da
• Monoisotopic Mass: 234.012 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 260.000
• 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