2-[(4-tert-butylphenyl)(1H-pyrrol-2-yl)methyl]-1H-pyrrole

• ChemBase ID: 297738
• Molecular Formular: C19H22N2
• Molecular Mass: 278.39138
• Monoisotopic Mass: 278.17829871
• SMILES: CC(C)(C)c1ccc(cc1)C(c1ccc[nH]1)c1ccc[nH]1
• Canonical SMILES: CC(c1ccc(cc1)C(c1ccc[nH]1)c1ccc[nH]1)(C)C
• InChI: InChI=1S/C19H22N2/c1-19(2,3)15-10-8-14(9-11-15)18(16-6-4-12-20-16)17-7-5-13-21-17/h4-13,18,20-21H,1-3H3
• InChIKey: SLPZWMKFAWAFSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-tert-butylphenyl)(1H-pyrrol-2-yl)methyl]-1H-pyrrole
• IUPAC Traditional name: 2-[(4-tert-butylphenyl)(1H-pyrrol-2-yl)methyl]-1H-pyrrole
• Synonyms: 2,2'-(4-tert-Butylphenyl)methylenebispyrrole; 5-(4-tert-Butylphenyl)dipyrromethane; alpha-(4-tert-Butylphenyl)di(2-pyrrolyl)methane; alpha-(4-叔-丁基苯基)二(2-吡咯基)甲烷

Database IDs

• CAS Number: 167482-98-6
• MDL Number: MFCD03454220
• PubChem SID: 180683269
• PubChem CID: 4245355

CALCULATED PROPERTIES

• Acid pKa: 16.75742
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 4.838385
• LogD (pH = 7.4): 4.838385
• Log P: 4.838385
• Molar Refractivity: 88.5095 cm^3
• Polarizability: 34.04093 Å^3
• Polar Surface Area: 31.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-162°C

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%