1-[4-(pyrrolidin-1-yl)phenyl]ethan-1-one

• ChemBase ID: 302424
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: CC(=O)c1ccc(cc1)N1CCCC1
• Canonical SMILES: CC(=O)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C12H15NO/c1-10(14)11-4-6-12(7-5-11)13-8-2-3-9-13/h4-7H,2-3,8-9H2,1H3
• InChIKey: WNRFELFKDNNURJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(pyrrolidin-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(pyrrolidin-1-yl)phenyl]ethanone
• Synonyms: 4'-(1-Pyrrolidino)acetophenone; 4'-(1-Pyrrolidinyl)acetophenone; 4'-(1-吡咯烷基)苯乙酮

Database IDs

• CAS Number: 21557-09-5
• EC Number: 000-000-0
• MDL Number: MFCD01075691
• Beilstein Number: 4310531

CALCULATED PROPERTIES

• Acid pKa: 16.566345
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0397382
• LogD (pH = 7.4): 2.0446713
• Log P: 2.0447347
• Molar Refractivity: 58.4304 cm^3
• Polarizability: 21.842901 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-130°C

Safety Information

• 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: 98+%