1-[2-chloro-4-(morpholin-4-yl)phenyl]ethan-1-one

• ChemBase ID: 239439
• Molecular Formular: C12H14ClNO2
• Molecular Mass: 239.69806
• Monoisotopic Mass: 239.07130637
• SMILES: c1(c(cc(N2CCOCC2)cc1)Cl)C(=O)C
• Canonical SMILES: CC(=O)c1ccc(cc1Cl)N1CCOCC1
• InChI: InChI=1S/C12H14ClNO2/c1-9(15)11-3-2-10(8-12(11)13)14-4-6-16-7-5-14/h2-3,8H,4-7H2,1H3
• InChIKey: QIAZDKGVNJAOBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-chloro-4-(morpholin-4-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-chloro-4-(morpholin-4-yl)phenyl]ethanone
• Synonyms: 1-[2-chloro-4-(morpholin-4-yl)phenyl]ethan-1-one

Database IDs

• MDL Number: MFCD20297072
• PubChem SID: 164295349
• PubChem CID: 20716197

CALCULATED PROPERTIES

• Acid pKa: 16.071875
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0244813
• LogD (pH = 7.4): 2.0244815
• Log P: 2.0244815
• Molar Refractivity: 64.7687 cm^3
• Polarizability: 24.433384 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.884

Product Information

• Purity: 95%