2,3-dihydro-1-benzothiophene-2,3-dione

• ChemBase ID: 143251
• Molecular Formular: C8H4O2S
• Molecular Mass: 164.18116
• Monoisotopic Mass: 163.99320037
• SMILES: c1ccc2c(c1)C(=O)C(=O)S2
• Canonical SMILES: O=C1C(=O)Sc2c1cccc2
• InChI: InChI=1S/C8H4O2S/c9-7-5-3-1-2-4-6(5)11-8(7)10/h1-4H
• InChIKey: MHESOLAAORBNPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1-benzothiophene-2,3-dione
• IUPAC Traditional name: 1-benzothiophene-2,3-dione
• Synonyms: Benzothiophene-2,3-dione; 2,3-Dioxo-2,3-dihydrothionaphthene; 2,3-Thionaphthenequinone; NSC 114478; Thionaphthenquinone; Thioisatin; Benzo[b]thiophene-2,3-dione; 苯并噻吩醌; 苯并[b]噻吩-2,3-二酮

Database IDs

• CAS Number: 493-57-2
• MDL Number: MFCD00463402
• Beilstein Number: 118077
• PubChem SID: 162237472
• PubChem CID: 97303

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.028982
• LogD (pH = 7.4): 2.028982
• Log P: 2.028982
• Molar Refractivity: 43.1877 cm^3
• Polarizability: 16.483446 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Orange Solid
• Melting Point: 100-105°C

Safety Information

• Storage Condition: -20°C Freezer
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 41-43-52
• Safety Statements: 26-36/37-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: ≥97% (GC)
• Empirical Formula (Hill Notation): C8H4O2S

DETAILS

Sigma Aldrich - 727636

Packaging
1 g in glass bottle

Toronto Research Chemicals - T367690

A useful synthetic intermediate for the preparation of novel antiinflammatory agents.