2,2,2-trifluoro-1-(thiophen-2-yl)ethan-1-one

• ChemBase ID: 93736
• Molecular Formular: C6H3F3OS
• Molecular Mass: 180.1476296
• Monoisotopic Mass: 179.98567038
• SMILES: s1c(ccc1)C(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)c1cccs1
• InChI: InChI=1S/C6H3F3OS/c7-6(8,9)5(10)4-2-1-3-11-4/h1-3H
• InChIKey: CZYKJGCKVBXLGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(thiophen-2-yl)ethanone
• Synonyms: 2-(Trifluoroacetyl)thiophene; 1-(Thien-2-yl)-2,2,2-trifluoroethan-1-one; 2-(Trifluoroacetyl)thiophene; 2-(三氟乙酰基)噻吩

Database IDs

• CAS Number: 651-70-7
• MDL Number: MFCD00041427
• Beilstein Number: 1309208
• PubChem SID: 24866419; 162080402
• PubChem CID: 136464

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5761034
• LogD (pH = 7.4): 2.5761034
• Log P: 2.5761034
• Molar Refractivity: 34.3609 cm^3
• Polarizability: 12.408831 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 163-165 °C(lit.); 163-165°C; 163-165°C
• Flash Point: 138.2 °F; 58°C; 58°C(136°F); 59 °C
• Density: 1.403; 1.403 g/mL at 25 °C(lit.)
• Refractive Index: 1.4845; n20/D 1.486(lit.)

Safety Information

• Storage Warning: Flammable/Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C6H3F3OS

DETAILS

Sigma Aldrich - 422215

Packaging
5 g in glass bottle