3-phenoxyazetidine hydrochloride

• ChemBase ID: 269467
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: N1CC(Oc2ccccc2)C1.Cl
• Canonical SMILES: N1CC(C1)Oc1ccccc1.Cl
• InChI: InChI=1S/C9H11NO.ClH/c1-2-4-8(5-3-1)11-9-6-10-7-9;/h1-5,9-10H,6-7H2;1H
• InChIKey: BDSCNJYDEAUDGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenoxyazetidine hydrochloride
• IUPAC Traditional name: 3-phenoxyazetidine hydrochloride
• Synonyms: 3-phenoxyazetidine hydrochloride

Database IDs

• MDL Number: MFCD01314198
• PubChem SID: 164325377
• PubChem CID: 18526446

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5130492
• LogD (pH = 7.4): 0.13595332
• Log P: 1.3394133
• Molar Refractivity: 42.9468 cm^3
• Polarizability: 17.334051 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 1.65

Product Information

• Purity: 95%