2-[3-(trifluoromethyl)phenyl]-1H-pyrrole

• ChemBase ID: 297168
• Molecular Formular: C11H8F3N
• Molecular Mass: 211.1831296
• Monoisotopic Mass: 211.06088392
• SMILES: c1cc(cc(c1)C(F)(F)F)c1ccc[nH]1
• Canonical SMILES: FC(c1cccc(c1)c1ccc[nH]1)(F)F
• InChI: InChI=1S/C11H8F3N/c12-11(13,14)9-4-1-3-8(7-9)10-5-2-6-15-10/h1-7,15H
• InChIKey: HMDNARSNJHZVFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)phenyl]-1H-pyrrole
• IUPAC Traditional name: 2-[3-(trifluoromethyl)phenyl]-1H-pyrrole
• Synonyms: 1-[3-(Trifluoromethyl)phenyl]pyrrole

Database IDs

• CAS Number: 53871-26-4
• MDL Number: MFCD00118895
• PubChem SID: 180682699
• PubChem CID: 11572024

CALCULATED PROPERTIES

• Acid pKa: 16.594097
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.498205
• LogD (pH = 7.4): 3.498205
• Log P: 3.498205
• Molar Refractivity: 51.8042 cm^3
• Polarizability: 19.91793 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-50°C
• Boiling Point: 74-76/1.5mm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%