2-(4-chlorobenzoyl)-4-methylmorpholine

• ChemBase ID: 245721
• Molecular Formular: C12H14ClNO2
• Molecular Mass: 239.69806
• Monoisotopic Mass: 239.07130637
• SMILES: C1(C(=O)c2ccc(cc2)Cl)CN(CCO1)C
• Canonical SMILES: CN1CCOC(C1)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H14ClNO2/c1-14-6-7-16-11(8-14)12(15)9-2-4-10(13)5-3-9/h2-5,11H,6-8H2,1H3
• InChIKey: WIQPYWIDGDWGHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorobenzoyl)-4-methylmorpholine
• IUPAC Traditional name: 2-(4-chlorobenzoyl)-4-methylmorpholine
• Synonyms: 2-(4-chlorobenzoyl)-4-methylmorpholine

Database IDs

• MDL Number: MFCD21791466
• PubChem SID: 164301631
• PubChem CID: 71683228

CALCULATED PROPERTIES

• Acid pKa: 16.63846
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5011294
• LogD (pH = 7.4): 2.007477
• Log P: 2.0198925
• Molar Refractivity: 63.5144 cm^3
• Polarizability: 24.79711 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 2.204

Product Information

• Purity: 95%