3-[(2-chlorophenyl)methoxy]azetidine

• ChemBase ID: 45979
• Molecular Formular: C10H12ClNO
• Molecular Mass: 197.66138
• Monoisotopic Mass: 197.06074169
• SMILES: N1CC(OCc2c(Cl)cccc2)C1
• Canonical SMILES: Clc1ccccc1COC1CNC1
• InChI: InChI=1S/C10H12ClNO/c11-10-4-2-1-3-8(10)7-13-9-5-12-6-9/h1-4,9,12H,5-7H2
• InChIKey: SRDXACGSHRDVFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-chlorophenyl)methoxy]azetidine
• IUPAC Traditional name: 3-[(2-chlorophenyl)methoxy]azetidine
• Synonyms: 3-[(2-Chlorobenzyl)oxy]azetidine

Database IDs

• MDL Number: MFCD11874528
• PubChem SID: 162050742
• PubChem CID: 53409390

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9777314
• LogD (pH = 7.4): 0.59524363
• Log P: 1.976906
• Molar Refractivity: 52.8555 cm^3
• Polarizability: 21.046 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false