1-(2-fluoro-4-iodophenyl)-2,5-dimethyl-1H-pyrrole

• ChemBase ID: 42869
• Molecular Formular: C12H11FIN
• Molecular Mass: 315.1253132
• Monoisotopic Mass: 314.99202558
• SMILES: n1(c2c(cc(cc2)I)F)c(ccc1C)C
• Canonical SMILES: Ic1ccc(c(c1)F)n1c(C)ccc1C
• InChI: InChI=1S/C12H11FIN/c1-8-3-4-9(2)15(8)12-6-5-10(14)7-11(12)13/h3-7H,1-2H3
• InChIKey: WGVPUAKFQLQUKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluoro-4-iodophenyl)-2,5-dimethyl-1H-pyrrole
• IUPAC Traditional name: 1-(2-fluoro-4-iodophenyl)-2,5-dimethylpyrrole
• Synonyms: 1-(2-Fluoro-4-iodophenyl)-2,5-dimethyl-1H-pyrrole

Database IDs

• CAS Number: 217314-30-2
• MDL Number: MFCD09152719
• PubChem SID: 162047632
• PubChem CID: 15354630

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7209
• LogD (pH = 7.4): 3.7209
• Log P: 3.7209
• Molar Refractivity: 79.6887 cm^3
• Polarizability: 26.581774 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72 °C; 70-72°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%