3-(3-methylphenoxy)azetidine

• ChemBase ID: 46037
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: N1CC(Oc2cc(ccc2)C)C1
• Canonical SMILES: Cc1cccc(c1)OC1CNC1
• InChI: InChI=1S/C10H13NO/c1-8-3-2-4-9(5-8)12-10-6-11-7-10/h2-5,10-11H,6-7H2,1H3
• InChIKey: JBYYBRKRSBFVSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 949100-18-9
• MDL Number: MFCD09861892
• PubChem SID: 162050800
• PubChem CID: 24902326

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0015597
• LogD (pH = 7.4): 0.64633524
• Log P: 1.8528347
• Molar Refractivity: 47.988 cm^3
• Polarizability: 19.100262 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