3-(2,4-dichloro-3,5-dimethylphenoxy)azetidine

• ChemBase ID: 46087
• Molecular Formular: C11H13Cl2NO
• Molecular Mass: 246.13302
• Monoisotopic Mass: 245.0374194
• SMILES: c1(c(c(cc(c1Cl)C)OC1CNC1)Cl)C
• Canonical SMILES: Cc1cc(OC2CNC2)c(c(c1Cl)C)Cl
• InChI: InChI=1S/C11H13Cl2NO/c1-6-3-9(15-8-4-14-5-8)11(13)7(2)10(6)12/h3,8,14H,4-5H2,1-2H3
• InChIKey: RSHOQUOVTPRJNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dichloro-3,5-dimethylphenoxy)azetidine
• IUPAC Traditional name: 3-(2,4-dichloro-3,5-dimethylphenoxy)azetidine
• Synonyms: 3-(2,4-Dichloro-3,5-dimethylphenoxy)azetidine

Database IDs

• MDL Number: MFCD13559983
• PubChem SID: 162050850
• PubChem CID: 53409182

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7494312
• LogD (pH = 7.4): 2.4131317
• Log P: 3.5743454
• Molar Refractivity: 62.6388 cm^3
• Polarizability: 24.625309 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