3-phenoxyazetidine

• ChemBase ID: 45997
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: N1CC(Oc2ccccc2)C1
• Canonical SMILES: N1CC(C1)Oc1ccccc1
• InChI: InChI=1S/C9H11NO/c1-2-4-8(5-3-1)11-9-6-10-7-9/h1-5,9-10H,6-7H2
• InChIKey: CCDAHKDEKOTDGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenoxyazetidine
• IUPAC Traditional name: 3-phenoxyazetidine
• Synonyms: 3-Azetidinyl phenyl ether; 3-phenoxyazetidine

Database IDs

• CAS Number: 76263-18-8
• MDL Number: MFCD09264491
• PubChem SID: 162050760
• PubChem CID: 12812501

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false