3-(benzyloxy)pyrrolidine

• ChemBase ID: 53690
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: N1CC(CC1)OCc1ccccc1
• Canonical SMILES: C1NCC(C1)OCc1ccccc1
• InChI: InChI=1S/C11H15NO/c1-2-4-10(5-3-1)9-13-11-6-7-12-8-11/h1-5,11-12H,6-9H2
• InChIKey: CWBMYKUPMLRKQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)pyrrolidine
• IUPAC Traditional name: 3-(benzyloxy)pyrrolidine
• Synonyms: 3-Benzyloxypyrrolidine; 3-Benzyloxypyrrolidine; {[(Pyrrolidin-3-yl)oxy]methyl}benzene; Benzyl pyrrolidin-3-yl ether; 3-(Benzyloxy)pyrrolidine; 3-苄氧基吡咯烷

Database IDs

• CAS Number: 420137-14-0
• MDL Number: MFCD08060975
• PubChem SID: 162058453
• PubChem CID: 14497353

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8013366
• LogD (pH = 7.4): -1.4199975
• Log P: 1.432821
• Molar Refractivity: 52.9161 cm^3
• Polarizability: 21.036253 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT, KEEP COLD; Irritant/Store at -20oC
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 96%; 97%