1-(4-bromo-2-methylphenyl)-1H-pyrrole

• ChemBase ID: 40913
• Molecular Formular: C11H10BrN
• Molecular Mass: 236.1078
• Monoisotopic Mass: 234.99966133
• SMILES: n1(c2c(cc(cc2)Br)C)cccc1
• Canonical SMILES: Brc1ccc(c(c1)C)n1cccc1
• InChI: InChI=1S/C11H10BrN/c1-9-8-10(12)4-5-11(9)13-6-2-3-7-13/h2-8H,1H3
• InChIKey: BCQFVLPFCPDFFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-2-methylphenyl)-1H-pyrrole
• IUPAC Traditional name: 1-(4-bromo-2-methylphenyl)pyrrole
• Synonyms: 1-(4-Bromo-2-methylphenyl)-1H-pyrrole

Database IDs

• MDL Number: MFCD02665256
• PubChem SID: 162045676
• PubChem CID: 2763712

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8208
• LogD (pH = 7.4): 3.8208
• Log P: 3.8208
• Molar Refractivity: 68.4744 cm^3
• Polarizability: 22.742952 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

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

Product Information

• Purity: >95%