1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrole

• ChemBase ID: 9729
• Molecular Formular: C14H11F6N
• Molecular Mass: 307.2342592
• Monoisotopic Mass: 307.07956868
• SMILES: n1(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(ccc1C)C
• Canonical SMILES: FC(c1cc(cc(c1)C(F)(F)F)n1c(C)ccc1C)(F)F
• InChI: InChI=1S/C14H11F6N/c1-8-3-4-9(2)21(8)12-6-10(13(15,16)17)5-11(7-12)14(18,19)20/h3-7H,1-2H3
• InChIKey: KUDHKDYSHKOCTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrole
• IUPAC Traditional name: 1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dimethylpyrrole
• Synonyms: 1-[3,5-Bis(trifluoromethyl)phenyl]-2,5-dimethylpyrrole 97%; 1-[3,5-Bis(trifluoromethyl)phenyl]-2,5-dimethyl-pyrrole; 1-[3,5-Bis(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrole; 1-[3,5-双(三氟甲基)苯基]-2,5-二甲基-1H-吡咯

Database IDs

• CAS Number: 175205-51-3
• MDL Number: MFCD00084902
• PubChem SID: 160973036
• PubChem CID: 1800795

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.089584
• LogD (pH = 7.4): 5.089584
• Log P: 5.089584
• Molar Refractivity: 78.0572 cm^3
• Polarizability: 24.176947 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 78-80°C/0.1mm

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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%