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

CAS: 5616-55-7 Cat. No.: P404945 Formule: C₉H₁₀S₂ Poids moléculaire: 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

Synonymes

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-

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 504753057
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753057
• Sourires canoniques: 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
• Isomères SMILES: C1CSC(S1)C2=CC=CC=C2
• RTECS: JP1177000
• PubChem CID: 21830
• Poids moléculaire: 182.3
• Reaxy-Rn: 120833

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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

Propriétés chimiques et physiques

• Point d'ébullition (°C): 166 °C/20 mmHg
• Point de fusion (°C): 24 °C
• Poids moléculaire: 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