2-Thenoyltrifluoroacetone

• Catalog Number: ACM326910
• Product Name: 2-Thenoyltrifluoroacetone
• CAS: 326-91-0
• Category: Thiophenes
• Synonyms: 3-Butanedione,4,4,4-trifluoro-1-(2-thienyl)-1
• IUPAC Name: 4,4,4-Trifluoro-1-thiophen-2-ylbutane-1,3-dione
• Molecular Weight: 222.19
• Molecular Formula: C8H5F3O2S
• Canonical SMILES: C1=CSC(=C1)C(=O)CC(=O)C(F)(F)F
• InChI: InChI=1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2
• InChI Key: TXBBUSUXYMIVOS-UHFFFAOYSA-N
• Boiling Point: 96-98 °C
• Melting Point: 40-44 °C
• Flash Point: 233 °F
• Density: 1.4373 g/mL at 25 °C(lit.)
• Storage: 2-8°C
• Complexity: 250
• Covalently-Bonded Unit Count: 1
• EC Number: 206-316-7
• Exact Mass: 221.99623506
• H-Bond Acceptor: 6
• Heavy Atom Count: 14
• Monoisotopic Mass: 221.99623506
• NSC Number: 66544
• Octanol Water Partition Coefficient: 1.46 (LogP)
• Odor: Odorless
• Physical State: Solid
• Rotatable Bond Count: 3
• Storage Conditions: 2-8 °C
• Topological Polar Surface Area: 62.4 Ų
• UNII: MYQ9MNW7NI