3-(2-chlorophenoxy)azetidine hydrochloride

• ChemBase ID: 242401
• Molecular Formular: C9H11Cl2NO
• Molecular Mass: 220.09574
• Monoisotopic Mass: 219.02176934
• SMILES: N1CC(Oc2c(Cl)cccc2)C1.Cl
• Canonical SMILES: Clc1ccccc1OC1CNC1.Cl
• InChI: InChI=1S/C9H10ClNO.ClH/c10-8-3-1-2-4-9(8)12-7-5-11-6-7;/h1-4,7,11H,5-6H2;1H
• InChIKey: OIJASKMSOZDCSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenoxy)azetidine hydrochloride
• IUPAC Traditional name: 3-(2-chlorophenoxy)azetidine hydrochloride
• Synonyms: 3-(2-chlorophenoxy)azetidine hydrochloride

Database IDs

• MDL Number: MFCD22566045
• PubChem SID: 164298311
• PubChem CID: 66591566

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8814129
• LogD (pH = 7.4): 0.78230906
• Log P: 1.943458
• Molar Refractivity: 47.7516 cm^3
• Polarizability: 19.212048 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.273

Product Information

• Purity: 95%