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

• ChemBase ID: 45938
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: c1(c(cc(cc1)OC)Cl)OC1CNC1
• Canonical SMILES: COc1ccc(c(c1)Cl)OC1CNC1
• InChI: InChI=1S/C10H12ClNO2/c1-13-7-2-3-10(9(11)4-7)14-8-5-12-6-8/h2-4,8,12H,5-6H2,1H3
• InChIKey: CDZUZPOJUGQJDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-4-methoxyphenoxy)azetidine
• IUPAC Traditional name: 3-(2-chloro-4-methoxyphenoxy)azetidine
• Synonyms: 3-Azetidinyl 2-chloro-4-methoxyphenyl ether

Database IDs

• MDL Number: MFCD13559891
• PubChem SID: 162050701
• PubChem CID: 53409695

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0502838
• LogD (pH = 7.4): 0.6077044
• Log P: 1.7857866
• Molar Refractivity: 54.2148 cm^3
• Polarizability: 21.749645 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false