3-(4-chlorophenoxy)azetidine

• ChemBase ID: 46044
• Molecular Formular: C9H10ClNO
• Molecular Mass: 183.6348
• Monoisotopic Mass: 183.04509163
• SMILES: N1CC(Oc2ccc(Cl)cc2)C1
• Canonical SMILES: Clc1ccc(cc1)OC1CNC1
• InChI: InChI=1S/C9H10ClNO/c10-7-1-3-8(4-2-7)12-9-5-11-6-9/h1-4,9,11H,5-6H2
• InChIKey: LQKDDYJEXTWRLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenoxy)azetidine
• IUPAC Traditional name: 3-(4-chlorophenoxy)azetidine
• Synonyms: 3-(4-Chlorophenoxy)azetidine hydrochloride

Database IDs

• CAS Number: 753445-45-3
• MDL Number: MFCD00277797
• PubChem SID: 162050807
• PubChem CID: 22615531

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.90439135
• LogD (pH = 7.4): 0.74721396
• Log P: 1.943458
• Molar Refractivity: 47.7516 cm^3
• Polarizability: 19.185614 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