3-(2-methylphenoxy)pyrrolidine

• ChemBase ID: 21043
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: c1(OC2CCNC2)c(C)cccc1
• Canonical SMILES: Cc1ccccc1OC1CNCC1
• InChI: InChI=1S/C11H15NO/c1-9-4-2-3-5-11(9)13-10-6-7-12-8-10/h2-5,10,12H,6-8H2,1H3
• InChIKey: MIVMFYNEGPHLSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenoxy)pyrrolidine
• IUPAC Traditional name: 3-(2-methylphenoxy)pyrrolidine
• Synonyms: 3-(2-Methylphenoxy)pyrrolidine; 3-(o-Tolyloxy)pyrrolidine; 3-(2-Methylphenoxy)pyrrolidine; 3-(邻-甲苯氧基)吡咯烷

Database IDs

• CAS Number: 46196-54-7
• MDL Number: MFCD08060984
• PubChem SID: 160984350
• PubChem CID: 18337163

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3180027
• LogD (pH = 7.4): -0.84106284
• Log P: 1.9127944
• Molar Refractivity: 52.8534 cm^3
• Polarizability: 20.946663 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37-60
• 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: 95%