4-Chlorophenyl Sulfoxide - ≥98%(GC) , CAS No.3085-42-5

CAS: 3085-42-5 Cat. No.: C153549 Formula: C₁₂H₈Cl₂OS Molecular Weight: 271.16 Beilstein Registry Number: 6(4)1587 EC Number: 221-397-9

GRADE & PURITY ≥98%(GC)

Synonyms

p,p'-Dichlorodiphenyl sulfoxide | Benzene, 1,1'-sulfinylbis(4-chloro- | J573M24A77 | FT-0623032 | AS-17370 | 4,4'-Dichlorodiphenylsulfoxide | J-018166 | 4,4'-Sulfinylbis(chlorobenzene) | InChI=1/C12H8Cl2OS/c13-9-1-5-11(6-2-9)16(15)12-7-3-10(14)4-8-12/h1-8

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

p,p'-Dichlorodiphenyl sulfoxide | Benzene, 1,1'-sulfinylbis(4-chloro- | J573M24A77 | FT-0623032 | AS-17370 | 4,4'-Dichlorodiphenylsulfoxide | J-018166 | 4,4'-Sulfinylbis(chlorobenzene) | InChI=1/C12H8Cl2OS/c13-9-1-5-11(6-2-9)16(15)12-7-3-10(14)4-8-12/h1-8

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

Pubchem Sid

504752880

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752880

Canonical Smiles

C1=CC(=CC=C1S(=O)C2=CC=C(C=C2)Cl)Cl

IUPAC Name

1-chloro-4-(4-chlorophenyl)sulfinylbenzene

InChIKey

KJGYFISADIZFEL-UHFFFAOYSA-N

INCHI

1S/C12H8Cl2OS/c13-9-1-5-11(6-2-9)16(15)12-7-3-10(14)4-8-12/h1-8H

Isomeric SMILES

C1=CC(=CC=C1S(=O)C2=CC=C(C=C2)Cl)Cl

RTECS

WS2275000

Molecular Weight

271.16

Beilstein

6(4)1587

Reaxy-Rn

2051256

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2051256&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenyl sulfoxides
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyl sulfoxides
• Alternative Parents: Chlorobenzenes Aryl chlorides Sulfoxides Sulfinyl compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenyl sulfoxide - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Sulfoxide - Sulfinyl compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl sulfoxides. These are organosulfur compounds containing a sulfoxide group substituted with a phenyl 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

• Melt Point(°C): 143 °C
• Molecular Weight: 271.200 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 269.967 Da
• Monoisotopic Mass: 269.967 Da
• Topological Polar Surface Area: 36.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 219.000
• 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