5-Chloro-2-methoxy-4-methylbenzenesulfonyl chloride - ≥97% , CAS No.889939-48-4

CAS: 889939-48-4 Cat. No.: C187818 Molecular Weight: 255.1 EC Number: 679-348-6

GRADE & PURITY ≥97%

Synonyms

5-Chloro-2-methoxy-4-methylbenzenesulfonyl chloride, AldrichCPR | 5-CHLORO-2-METHOXY-4-METHYLBENZENESULFONYLCHLORIDE | 5-chloro-2-methoxy-4-methylbenzenesulfonyl chloride | J-517316 | FT-0677978 | 2-BROMO-4,5-DIMETHOXYBENZYLALCOHOL | 5-chloro-2-methoxy-4-

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

5-Chloro-2-methoxy-4-methylbenzenesulfonyl chloride, AldrichCPR | 5-CHLORO-2-METHOXY-4-METHYLBENZENESULFONYLCHLORIDE | 5-chloro-2-methoxy-4-methylbenzenesulfonyl chloride | J-517316 | FT-0677978 | 2-BROMO-4, 5-DIMETHOXYBENZYLALCOHOL | 5-chloro-2-methoxy-4-

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504768579
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768579
• Canonical Smiles: CC1=CC(=C(C=C1Cl)S(=O)(=O)Cl)OC
• IUPAC Name: 5-chloro-2-methoxy-4-methylbenzenesulfonyl chloride
• InChIKey: BJRJHJZVSWZXIP-UHFFFAOYSA-N
• INCHI: 1S/C8H8Cl2O3S/c1-5-3-7(13-2)8(4-6(5)9)14(10,11)12/h3-4H,1-2H3
• Isomeric SMILES: CC1=CC(=C(C=C1Cl)S(=O)(=O)Cl)OC
• Molecular Weight: 255.1
• Reaxy-Rn: 23355971
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23355971&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 Methoxybenzenes Anisoles Toluenes Chlorobenzenes Alkyl aryl ethers Aryl chlorides Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl chloride - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Chlorobenzene - Halobenzene - Toluene - Aryl halide - Aryl chloride - Sulfonyl chloride - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Sulfonyl halide - Sulfonyl - Ether - Organic oxide - Organosulfur compound - Organooxygen compound - Organochloride - Organohalogen compound - Organic oxygen 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

• Sensitivity: Moisture sensitive
• Melt Point(°C): 126-128°C
• Molecular Weight: 255.120 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 253.957 Da
• Monoisotopic Mass: 253.957 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 285.000
• 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