1-[3,5-bis(trifluoromethyl)phenyl]-1H-pyrrole

• ChemBase ID: 9726
• Molecular Formular: C12H7F6N
• Molecular Mass: 279.1810992
• Monoisotopic Mass: 279.04826855
• SMILES: n1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cccc1
• Canonical SMILES: FC(c1cc(cc(c1)n1cccc1)C(F)(F)F)(F)F
• InChI: InChI=1S/C12H7F6N/c13-11(14,15)8-5-9(12(16,17)18)7-10(6-8)19-3-1-2-4-19/h1-7H
• InChIKey: BKSCRBOUGNMEKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,5-bis(trifluoromethyl)phenyl]-1H-pyrrole
• IUPAC Traditional name: 1-[3,5-bis(trifluoromethyl)phenyl]pyrrole
• Synonyms: 1-[3,5-Bis(trifluoromethyl)phenyl]pyrrole; 1-[3,5-Bis(trifluoromethyl)phenyl]-1H-pyrrole 97%; 1-[3,5-Bis(trifluoromethyl)phenyl]pyrrole; 1-[3,5-双(三氟甲基)苯基]吡咯

Database IDs

• CAS Number: 175136-60-4
• MDL Number: MFCD00053048
• PubChem SID: 160973033
• PubChem CID: 2736181

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.6904616
• LogD (pH = 7.4): 4.6904616
• Log P: 4.6904616
• Molar Refractivity: 67.7578 cm^3
• Polarizability: 20.749496 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-43°C; 43°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• TSCA Listed: false; 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: 97%