1-(2-bromophenyl)-1H-pyrrole

• ChemBase ID: 40912
• Molecular Formular: C10H8BrN
• Molecular Mass: 222.08122
• Monoisotopic Mass: 220.98401126
• SMILES: n1(c2c(Br)cccc2)cccc1
• Canonical SMILES: Brc1ccccc1n1cccc1
• InChI: InChI=1S/C10H8BrN/c11-9-5-1-2-6-10(9)12-7-3-4-8-12/h1-8H
• InChIKey: GFZKXLBCEOLJJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromophenyl)-1H-pyrrole
• IUPAC Traditional name: 1-(2-bromophenyl)pyrrole
• Synonyms: 1-(2-Bromophenyl)-1H-pyrrole; 2-(1H-Pyrrol-1-yl)bromobenzene

Database IDs

• CAS Number: 69907-27-3
• MDL Number: MFCD02665226
• PubChem SID: 162045675
• PubChem CID: 2795554

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: 20.993898 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Boiling Point: 110°C/1.5mm

Safety Information

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

Product Information

• Purity: >95%; >97%; 97%