2-(3-chlorophenyl)-3,5,5-trimethylmorpholine

• ChemBase ID: 273234
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: N1C(C(OCC1(C)C)c1cc(Cl)ccc1)C
• Canonical SMILES: CC1NC(C)(C)COC1c1cccc(c1)Cl
• InChI: InChI=1S/C13H18ClNO/c1-9-12(16-8-13(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,12,15H,8H2,1-3H3
• InChIKey: KLPHSXVQSDRPPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-3,5,5-trimethylmorpholine
• IUPAC Traditional name: 2-(3-chlorophenyl)-3,5,5-trimethylmorpholine
• Synonyms: 2-(3-chlorophenyl)-3,5,5-trimethylmorpholine

Database IDs

• MDL Number: MFCD11652857
• PubChem SID: 164329144
• PubChem CID: 43366940

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3973499
• LogD (pH = 7.4): 2.1085553
• Log P: 3.0906327
• Molar Refractivity: 66.3313 cm^3
• Polarizability: 26.562868 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.42

Product Information

• Purity: 95%