1-(1-ethyl-1H-pyrrol-2-yl)ethan-1-one

• ChemBase ID: 7021
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: c1ccn(c1C(=O)C)CC
• Canonical SMILES: CCn1cccc1C(=O)C
• InChI: InChI=1S/C8H11NO/c1-3-9-6-4-5-8(9)7(2)10/h4-6H,3H2,1-2H3
• InChIKey: HQADRFRTIALOCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethyl-1H-pyrrol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(1-ethylpyrrol-2-yl)ethanone
• Synonyms: 2-Acetyl-1-ethylpyrrole; 1-(1-Ethyl-1H-pyrrol-2-yl)ethanone

Database IDs

• CAS Number: 39741-41-8
• MDL Number: MFCD00191234
• PubChem SID: 160970328
• PubChem CID: 61988

CALCULATED PROPERTIES

• Acid pKa: 16.61903
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1112626
• LogD (pH = 7.4): 1.1112626
• Log P: 1.1112626
• Molar Refractivity: 40.7424 cm^3
• Polarizability: 15.374632 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: false

Product Information

• Purity: 98%