2-(4-Chlorophenylthio)benzaldehyde - ≥98% , CAS No.107572-07-6

CAS: 107572-07-6 Cat. No.: B598525 Molecular Weight: 248.72

GRADE & PURITY ≥98%

Synonyms

Benzaldehyde,2-[(4-chlorophenyl)thio]- | A801727 | DTXSID10381034 | SCHEMBL2271692 | STL353615 | SB85382 | 2-[(4-Chlorophenyl)thio]benzaldehyde | 2-((4-chlorophenyl)thio)benzaldehyde | 2-(4-chlorophenyl)sulfanylbenzaldehyde | W-204643 | PS-11159 | 2-[(4-c

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

Benzaldehyde, 2-[(4-chlorophenyl)thio]- | A801727 | DTXSID10381034 | SCHEMBL2271692 | STL353615 | SB85382 | 2-[(4-Chlorophenyl)thio]benzaldehyde | 2-((4-chlorophenyl)thio)benzaldehyde | 2-(4-chlorophenyl)sulfanylbenzaldehyde | W-204643 | PS-11159 | 2-[(4-c

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C=O)SC2=CC=C(C=C2)Cl
• IUPAC Name: 2-(4-chlorophenyl)sulfanylbenzaldehyde
• InChIKey: CQKLAEUCMKGSEQ-UHFFFAOYSA-N
• INCHI: 1S/C13H9ClOS/c14-11-5-7-12(8-6-11)16-13-4-2-1-3-10(13)9-15/h1-9H
• Isomeric SMILES: C1=CC=C(C(=C1)C=O)SC2=CC=C(C=C2)Cl
• Molecular Weight: 248.72
• Reaxy-Rn: 5810711
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5810711&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylthioethers
• Alternative Parents: Thiophenol ethers Benzoyl derivatives Benzaldehydes Chlorobenzenes Vinylogous thioesters Aryl chlorides Sulfenyl compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diarylthioether - Benzaldehyde - Benzoyl - Thiophenol ether - Chlorobenzene - Halobenzene - Aryl-aldehyde - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Vinylogous thioester - Benzenoid - Sulfenyl compound - Hydrocarbon derivative - Organic oxide - Aldehyde - Organohalogen compound - Organochloride - Organooxygen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
• 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: Air sensitive
• Boil Point(°C): 102-104°/14mm
• Melt Point(°C): 73.8-75.4°C
• Molecular Weight: 248.730 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 248.006 Da
• Monoisotopic Mass: 248.006 Da
• Topological Polar Surface Area: 42.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 226.000
• 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