1-(4-fluorophenyl)-1H-pyrrole

• ChemBase ID: 52447
• Molecular Formular: C10H8FN
• Molecular Mass: 161.1756232
• Monoisotopic Mass: 161.06407748
• SMILES: n1(cccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1cccc1
• InChI: InChI=1S/C10H8FN/c11-9-3-5-10(6-4-9)12-7-1-2-8-12/h1-8H
• InChIKey: YMAPGGZDHAHLGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-1H-pyrrole
• IUPAC Traditional name: 1-(4-fluorophenyl)pyrrole
• Synonyms: 1-(4-Fluorophenyl)pyrrole; 1-(4-fluorophenyl)-1H-pyrrole; 1-(4-Fluorophenyl)pyrrole; 1-(4-Fluorophenyl)pyrrole 97%; 1-(4-氟苯基)吡咯

Database IDs

• CAS Number: 81329-31-9
• MDL Number: MFCD00047066
• PubChem SID: 162057210
• PubChem CID: 727844

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0774665
• LogD (pH = 7.4): 3.0774665
• Log P: 3.0774665
• Molar Refractivity: 56.0268 cm^3
• Polarizability: 17.959023 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-52°C; 52°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false; 否

Product Information

• Purity: 97%; 98%