1-(4-methylbenzoyl)pyrrolidine

• ChemBase ID: 299196
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: Cc1ccc(cc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1ccc(cc1)C)N1CCCC1
• InChI: InChI=1S/C12H15NO/c1-10-4-6-11(7-5-10)12(14)13-8-2-3-9-13/h4-7H,2-3,8-9H2,1H3
• InChIKey: QXMOFZGGGOFRPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzoyl)pyrrolidine
• IUPAC Traditional name: 1-(4-methylbenzoyl)pyrrolidine
• Synonyms: 1-(4-Methylbenzoyl)pyrrolidine

Database IDs

• CAS Number: 59746-40-6
• MDL Number: MFCD00996306
• PubChem SID: 180684727
• PubChem CID: 721203

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1904569
• LogD (pH = 7.4): 2.190457
• Log P: 2.190457
• Molar Refractivity: 57.512 cm^3
• Polarizability: 21.561249 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: 97%