2-(4-Chlorophenyl)-1,3-dithiane - ≥98%(GC) , CAS No.10359-09-8

CAS: 10359-09-8 Cat. No.: C405545 Formula: C₁₀H₁₁ClS₂ Molecular Weight: 230.77

GRADE & PURITY ≥98%(GC)

Synonyms

C3649 | 10.14272/DMMIKGLVFJCJDY-UHFFFAOYSA-N.1 | 2-(4-chlorophenyl)-1,3-dithiane | m-DITHIANE, 2-(p-CHLOROPHENYL)- | E85539 | 1,3-Dithiane, 2-(4-chlorophenyl)- | DMMIKGLVFJCJDY-UHFFFAOYSA-N | 2-(p-Chlorophenyl)-m-dithiane | BRN 1310714 | DTXSID80145923 |

Storage

Room temperature

Specifications

Synonyms

C3649 | 10.14272/DMMIKGLVFJCJDY-UHFFFAOYSA-N.1 | 2-(4-chlorophenyl)-1,3-dithiane | m-DITHIANE, 2-(p-CHLOROPHENYL)- | E85539 | 1,3-Dithiane, 2-(4-chlorophenyl)- | DMMIKGLVFJCJDY-UHFFFAOYSA-N | 2-(p-Chlorophenyl)-m-dithiane | BRN 1310714 | DTXSID80145923 |

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Purity

≥98%(GC)

Names and Identifiers

Canonical Smiles

C1CSC(SC1)C2=CC=C(C=C2)Cl

IUPAC Name

2-(4-chlorophenyl)-1,3-dithiane

InChIKey

DMMIKGLVFJCJDY-UHFFFAOYSA-N

INCHI

1S/C10H11ClS2/c11-9-4-2-8(3-5-9)10-12-6-1-7-13-10/h2-5,10H,1,6-7H2

Isomeric SMILES

C1CSC(SC1)C2=CC=C(C=C2)Cl

RTECS

JO5080000

Molecular Weight

230.77

Reaxy-Rn

1310714

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1310714&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Dithianes Aryl chlorides Dithioacetals Dialkylthioethers Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Chlorobenzene - 1,3-dithiane - Aryl halide - Aryl chloride - Thioacetal - Organoheterocyclic compound - Dialkylthioether - Thioether - Hydrocarbon derivative - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• 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): 89 °C
• Molecular Weight: 230.800 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 229.999 Da
• Monoisotopic Mass: 229.999 Da
• Topological Polar Surface Area: 50.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 149.000
• 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

Frequently Asked Questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 10359-09-8, the molecular formula is C10H11ClS2, and the molecular weight is 230.77 g/mol. InChIKey DMMIKGLVFJCJDY-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.