1-(4-bromophenyl)-1H-pyrrole

• ChemBase ID: 52298
• Molecular Formular: C10H8BrN
• Molecular Mass: 222.08122
• Monoisotopic Mass: 220.98401126
• SMILES: n1(cccc1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)n1cccc1
• InChI: InChI=1S/C10H8BrN/c11-9-3-5-10(6-4-9)12-7-1-2-8-12/h1-8H
• InChIKey: IBRSPNWMMJNYMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-1H-pyrrole
• IUPAC Traditional name: 1-(4-bromophenyl)pyrrole
• Synonyms: 1-(4-Bromophenyl)pyrrole

Database IDs

• CAS Number: 5044-39-3
• MDL Number: MFCD00128296
• PubChem SID: 162057061
• PubChem CID: 272435

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3536
• LogD (pH = 7.4): 3.3536
• Log P: 3.3536
• Molar Refractivity: 63.4332 cm^3
• Polarizability: 20.985338 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%