3-(3-chlorophenoxy)pyrrolidine

• ChemBase ID: 243908
• Molecular Formular: C10H12ClNO
• Molecular Mass: 197.66138
• Monoisotopic Mass: 197.06074169
• SMILES: N1CCC(Oc2cc(Cl)ccc2)C1
• Canonical SMILES: Clc1cccc(c1)OC1CNCC1
• InChI: InChI=1S/C10H12ClNO/c11-8-2-1-3-9(6-8)13-10-4-5-12-7-10/h1-3,6,10,12H,4-5,7H2
• InChIKey: NDJXJUSKVNUOOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenoxy)pyrrolidine
• IUPAC Traditional name: 3-(3-chlorophenoxy)pyrrolidine
• Synonyms: 3-(3-chlorophenoxy)pyrrolidine

Database IDs

• MDL Number: MFCD08687446
• PubChem SID: 164299818
• PubChem CID: 12999568

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2266364
• LogD (pH = 7.4): -0.73122066
• Log P: 2.0034177
• Molar Refractivity: 52.617 cm^3
• Polarizability: 21.033377 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.514

Product Information

• Purity: 95%