1-(3-bromophenyl)-1H-pyrrole

• ChemBase ID: 40916
• Molecular Formular: C10H8BrN
• Molecular Mass: 222.08122
• Monoisotopic Mass: 220.98401126
• SMILES: n1(c2cc(Br)ccc2)cccc1
• Canonical SMILES: Brc1cccc(c1)n1cccc1
• InChI: InChI=1S/C10H8BrN/c11-9-4-3-5-10(8-9)12-6-1-2-7-12/h1-8H
• InChIKey: LEUXOIBRUWVBGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)-1H-pyrrole
• IUPAC Traditional name: 1-(3-bromophenyl)pyrrole
• Synonyms: 1-(3-Bromophenyl)-1H-pyrrole

Database IDs

• CAS Number: 107302-22-7
• MDL Number: MFCD02665243
• PubChem SID: 162045679
• PubChem CID: 642818

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: 20.98626 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63 °C; 61-63°C

Safety Information

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

Product Information

• Purity: >95%; 95%