3-(2-methylphenoxy)azetidine

• ChemBase ID: 46017
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: N1CC(Oc2c(C)cccc2)C1
• Canonical SMILES: Cc1ccccc1OC1CNC1
• InChI: InChI=1S/C10H13NO/c1-8-4-2-3-5-10(8)12-9-6-11-7-9/h2-5,9,11H,6-7H2,1H3
• InChIKey: CUEMUHHZSLOMTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenoxy)azetidine
• IUPAC Traditional name: 3-(2-methylphenoxy)azetidine
• Synonyms: 3-(2-Methylphenoxy)azetidine

Database IDs

• CAS Number: 954222-84-5
• MDL Number: MFCD09861857
• PubChem SID: 162050780
• PubChem CID: 24902287

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0070214
• LogD (pH = 7.4): 0.6376844
• Log P: 1.8528347
• Molar Refractivity: 47.988 cm^3
• Polarizability: 19.101126 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