1-(1H-pyrrol-2-yl)propan-1-one

• ChemBase ID: 295904
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: CCC(=O)c1ccc[nH]1
• Canonical SMILES: CCC(=O)c1ccc[nH]1
• InChI: InChI=1S/C7H9NO/c1-2-7(9)6-4-3-5-8-6/h3-5,8H,2H2,1H3
• InChIKey: AEJPPSRYXGEVDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-pyrrol-2-yl)propan-1-one
• IUPAC Traditional name: 1-propanone, 1-pyrrol-2-yl-
• Synonyms: Ethyl 2-pyrrolyl ketone; 2-Propionylpyrrole; 2-丙酰吡咯

Database IDs

• CAS Number: 1073-26-3
• EC Number: 214-026-7
• MDL Number: MFCD01696449
• PubChem SID: 180681435
• PubChem CID: 61260

CALCULATED PROPERTIES

• Acid pKa: 14.024882
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2313144
• LogD (pH = 7.4): 1.2313143
• Log P: 1.2313144
• Molar Refractivity: 35.724 cm^3
• Polarizability: 13.6142645 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-51°C

Safety Information

• RTECS: UC3805000
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%