3-(3-chlorophenoxy)azetidine

• ChemBase ID: 46028
• Molecular Formular: C9H10ClNO
• Molecular Mass: 183.6348
• Monoisotopic Mass: 183.04509163
• SMILES: N1CC(Oc2cc(Cl)ccc2)C1
• Canonical SMILES: Clc1cccc(c1)OC1CNC1
• InChI: InChI=1S/C9H10ClNO/c10-7-2-1-3-8(4-7)12-9-5-11-6-9/h1-4,9,11H,5-6H2
• InChIKey: NVLTWTXWRIFYFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 868833-95-8
• MDL Number: MFCD20233672; MFCD09756538
• PubChem SID: 162050791
• PubChem CID: 22309138

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8997214
• LogD (pH = 7.4): 0.7544591
• Log P: 1.943458
• Molar Refractivity: 47.7516 cm^3
• Polarizability: 19.194496 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