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

• ChemBase ID: 92168
• Molecular Formular: C11H10BrNO2S
• Molecular Mass: 300.1716
• Monoisotopic Mass: 298.96156157
• SMILES: n1(c(ccc1)Br)S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)n1cccc1Br
• InChI: InChI=1S/C11H10BrNO2S/c1-9-4-6-10(7-5-9)16(14,15)13-8-2-3-11(13)12/h2-8H,1H3
• InChIKey: DEGWOQDAQOPOEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(4-methylbenzenesulfonyl)-1H-pyrrole
• IUPAC Traditional name: 2-bromo-1-(4-methylbenzenesulfonyl)pyrrole
• Synonyms: 2-Bromo-1-(p-toluenesulfonyl)pyrrole; 2-Bromo-1-[(4-methylphenyl)sulphonyl]-1H-pyrrole; 2-Bromo-1-(toluene-4-sulphonyl)-1H-pyrrole

Database IDs

• CAS Number: 290306-56-8
• MDL Number: MFCD07364061
• PubChem SID: 162078866; 24883792
• PubChem CID: 3849194

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9650335
• LogD (pH = 7.4): 2.9650335
• Log P: 2.9650335
• Molar Refractivity: 66.2831 cm^3
• Polarizability: 26.393316 Å^3
• Polar Surface Area: 39.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-105 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36

Product Information

• Purity: 90%
• Impurities: ≤11% 1-(p-tolylsulfonyl)pyrrole