1-(3-iodophenyl)-2,5-dimethyl-1H-pyrrole

• ChemBase ID: 42868
• Molecular Formular: C12H12IN
• Molecular Mass: 297.13485
• Monoisotopic Mass: 297.00144739
• SMILES: n1(c2cc(I)ccc2)c(ccc1C)C
• Canonical SMILES: Ic1cccc(c1)n1c(C)ccc1C
• InChI: InChI=1S/C12H12IN/c1-9-6-7-10(2)14(9)12-5-3-4-11(13)8-12/h3-8H,1-2H3
• InChIKey: ZONDZQDYFVQUKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-iodophenyl)-2,5-dimethyl-1H-pyrrole
• IUPAC Traditional name: 1-(3-iodophenyl)-2,5-dimethylpyrrole
• Synonyms: 1-(3-Iodophenyl)-2,5-dimethyl-1H-pyrrole

Database IDs

• CAS Number: 217314-37-9
• MDL Number: MFCD07429165
• PubChem SID: 162047631
• PubChem CID: 4763629

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5814
• LogD (pH = 7.4): 3.5814
• Log P: 3.5814
• Molar Refractivity: 79.4723 cm^3
• Polarizability: 26.801464 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 106 °C; 103-106°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%