1-(4-iodophenyl)-1H-pyrrole

• ChemBase ID: 52466
• Molecular Formular: C10H8IN
• Molecular Mass: 269.08169
• Monoisotopic Mass: 268.97014726
• SMILES: n1(cccc1)c1ccc(cc1)I
• Canonical SMILES: Ic1ccc(cc1)n1cccc1
• InChI: InChI=1S/C10H8IN/c11-9-3-5-10(6-4-9)12-7-1-2-8-12/h1-8H
• InChIKey: FMURNAZHVQDQQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-iodophenyl)-1H-pyrrole
• IUPAC Traditional name: 1-(4-iodophenyl)pyrrole
• Synonyms: 1-(4-Iodophenyl)pyrrole; 1-(4-iodophenyl)-1H-pyrrole; 4-(1-Pyrrolyl)iodobenzene; 1-(4-Iodophenyl)pyrrole; 1-(4-碘苯基)吡咯

Database IDs

• CAS Number: 92636-36-7
• MDL Number: MFCD00052399
• Beilstein Number: 7915717
• PubChem SID: 162057229
• PubChem CID: 272430

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.863709
• LogD (pH = 7.4): 3.863709
• Log P: 3.863709
• Molar Refractivity: 69.1729 cm^3
• Polarizability: 23.296335 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-133°C; 131-133°C

Safety Information

• Storage Warning: IRRITANT; Light Sensitive
• TSCA Listed: false; 否

Product Information

• Purity: 97%