2,2,2-trifluoro-1-(1H-pyrrol-2-yl)ethan-1-one

• ChemBase ID: 12151
• Molecular Formular: C6H4F3NO
• Molecular Mass: 163.0972696
• Monoisotopic Mass: 163.02449841
• SMILES: c1cc([nH]c1)C(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)c1ccc[nH]1
• InChI: InChI=1S/C6H4F3NO/c7-6(8,9)5(11)4-2-1-3-10-4/h1-3,10H
• InChIKey: UMVVPYXSJKIFST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(1H-pyrrol-2-yl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(1H-pyrrol-2-yl)ethanone
• Synonyms: 2-(Trifluoroacetyl)pyrrole; 2-(Trifluoroacetyl)pyrrole; 2,2,2-Trifluoro-1-(1H-pyrrol-2-yl)ethan-1-one; 2-(Trifluoroacetyl)-1H-pyrrole 99%; 2-(三氟乙酰基)吡咯

Database IDs

• CAS Number: 2557-70-2
• MDL Number: MFCD00141809
• PubChem SID: 24866557; 160975458
• PubChem CID: 137637

CALCULATED PROPERTIES

• Acid pKa: 12.827964
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6631072
• LogD (pH = 7.4): 1.6631056
• Log P: 1.6631072
• Molar Refractivity: 32.1073 cm^3
• Polarizability: 11.380078 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-50 °C(lit.); 48-50°C; 48-50°C°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Empirical Formula (Hill Notation): C6H4F3NO

DETAILS

Sigma Aldrich - 424196

Packaging
5 g in glass bottle