3-(4-chloro-2-nitrophenoxy)azetidine

• ChemBase ID: 45954
• Molecular Formular: C9H9ClN2O3
• Molecular Mass: 228.63236
• Monoisotopic Mass: 228.03016984
• SMILES: c1([N+](=O)[O-])c(OC2CNC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)[N+](=O)[O-])OC1CNC1
• InChI: InChI=1S/C9H9ClN2O3/c10-6-1-2-9(8(3-6)12(13)14)15-7-4-11-5-7/h1-3,7,11H,4-5H2
• InChIKey: VCKGZIKKTZQBHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-2-nitrophenoxy)azetidine
• IUPAC Traditional name: 3-(4-chloro-2-nitrophenoxy)azetidine
• Synonyms: 3-(4-Chloro-2-nitrophenoxy)azetidine

Database IDs

• MDL Number: MFCD13559906
• PubChem SID: 162050717
• PubChem CID: 53409306

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.79595584
• Log P: 1.8834422
• Molar Refractivity: 55.0763 cm^3
• Polarizability: 21.158895 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.89023894

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false