2-Phenyl-1,3-dithiolane - ≥98% , CAS No.5616-55-7

CAS: 5616-55-7 Cat. No.: P404945 Formula: C₉H₁₀S₂ Molecular Weight: 182.3 PubChem CID: 21830

GRADE & PURITY ≥98%

Synonyms

2-phenyl-[1,3]dithiolane | 2-Phenyl-1,3-dithiolane | UNII-6FVQ28Z7PB | MFCD01729637 | NSC 41541 | 6FVQ28Z7PB | AKOS006344767 | AS-38243 | SCHEMBL3078602 | DTXSID30204695 | P2742 | A913732 | Benzaldehyde ethane-1,2-diyl dithioacetal | InChI=1/C9H10S2/c1-2-

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

2-phenyl-[1,3]dithiolane | 2-Phenyl-1,3-dithiolane | UNII-6FVQ28Z7PB | MFCD01729637 | NSC 41541 | 6FVQ28Z7PB | AKOS006344767 | AS-38243 | SCHEMBL3078602 | DTXSID30204695 | P2742 | A913732 | Benzaldehyde ethane-1,2-diyl dithioacetal | InChI=1/C9H10S2/c1-2-

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504753057
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753057
• Canonical Smiles: C1CSC(S1)C2=CC=CC=C2
• IUPAC Name: 2-phenyl-1,3-dithiolane
• InChIKey: RKBPDPLCHXWHRQ-UHFFFAOYSA-N
• INCHI: 1S/C9H10S2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5,9H,6-7H2
• Isomeric SMILES: C1CSC(S1)C2=CC=CC=C2
• RTECS: JP1177000
• PubChem CID: 21830
• Molecular Weight: 182.3
• Reaxy-Rn: 120833

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Dithioacetals 1,3-dithiolanes Dialkylthioethers Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - 1,3-dithiolane - Dithiolane - Thioacetal - Organoheterocyclic compound - Dialkylthioether - Thioether - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

• x_boil_point_char: 166 °C/20 mmHg
• x_melt_point_char: 24 °C
• Molecular Weight: 182.300 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 182.022 Da
• Monoisotopic Mass: 182.022 Da
• Topological Polar Surface Area: 50.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 113.000
• 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