3-[(4-chlorophenyl)methoxy]azetidine hydrochloride

• ChemBase ID: 37811
• Molecular Formular: C10H13Cl2NO
• Molecular Mass: 234.12232
• Monoisotopic Mass: 233.0374194
• SMILES: C1NCC1OCc1ccc(cc1)Cl.Cl
• Canonical SMILES: Clc1ccc(cc1)COC1CNC1.Cl
• InChI: InChI=1S/C10H12ClNO.ClH/c11-9-3-1-8(2-4-9)7-13-10-5-12-6-10;/h1-4,10,12H,5-7H2;1H
• InChIKey: WYMVANZSDZOIQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chlorophenyl)methoxy]azetidine hydrochloride
• IUPAC Traditional name: 3-[(4-chlorophenyl)methoxy]azetidine hydrochloride
• Synonyms: 3-[(4-Chlorobenzyl)oxy]azetidine hydrochloride

Database IDs

• CAS Number: 897019-60-2
• MDL Number: MFCD11849077
• PubChem SID: 161001118
• PubChem CID: 46737014

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.97773176
• LogD (pH = 7.4): 0.5952429
• Log P: 1.976906
• Molar Refractivity: 52.8555 cm^3
• Polarizability: 21.03998 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