2,5-dihydrothiophen-2-one

• ChemBase ID: 147929
• Molecular Formular: C4H4OS
• Molecular Mass: 100.13896
• Monoisotopic Mass: 99.99828575
• SMILES: C1C=CC(=O)S1
• Canonical SMILES: C1SC(=O)C=C1
• InChI: InChI=1S/C4H4OS/c5-4-2-1-3-6-4/h1-2H,3H2
• InChIKey: NMSLUAZZTFUUFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dihydrothiophen-2-one
• IUPAC Traditional name: 5H-thiophen-2-one
• Synonyms: 2(5H)-Thiophenone; 2(5H)-噻吩酮

Database IDs

• CAS Number: 3354-32-3
• MDL Number: MFCD00074876
• PubChem SID: 24859328; 162242110
• PubChem CID: 137898

CALCULATED PROPERTIES

• Acid pKa: 8.986986
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1873257
• LogD (pH = 7.4): 1.176376
• Log P: 1.1874671
• Molar Refractivity: 27.5923 cm^3
• Polarizability: 10.306321 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85-87 °C/10 mmHg(lit.)
• Flash Point: 208.4 °F; 98 °C
• Density: 1.24 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.564(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C4H4OS

DETAILS

Sigma Aldrich - 322628

Packaging
1, 5 g in glass bottle