3-(2-chloro-5-methylphenoxy)pyrrolidine

• ChemBase ID: 21037
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: c1(OC2CCNC2)c(ccc(c1)C)Cl
• Canonical SMILES: Cc1ccc(c(c1)OC1CNCC1)Cl
• InChI: InChI=1S/C11H14ClNO/c1-8-2-3-10(12)11(6-8)14-9-4-5-13-7-9/h2-3,6,9,13H,4-5,7H2,1H3
• InChIKey: DNEFJUMNUGTKAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-5-methylphenoxy)pyrrolidine
• IUPAC Traditional name: 3-(2-chloro-5-methylphenoxy)pyrrolidine
• Synonyms: 3-(2-Chloro-5-methylphenoxy)pyrrolidine

Database IDs

• MDL Number: MFCD08687392
• PubChem SID: 160984344
• PubChem CID: 45075482

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.71244264
• LogD (pH = 7.4): -0.19865246
• Log P: 2.516839
• Molar Refractivity: 57.6582 cm^3
• Polarizability: 22.811228 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false