2-chloro-1-(morpholin-4-yl)-2-phenylethan-1-one

• ChemBase ID: 249593
• Molecular Formular: C12H14ClNO2
• Molecular Mass: 239.69806
• Monoisotopic Mass: 239.07130637
• SMILES: C(=O)(N1CCOCC1)C(c1ccccc1)Cl
• Canonical SMILES: ClC(C(=O)N1CCOCC1)c1ccccc1
• InChI: InChI=1S/C12H14ClNO2/c13-11(10-4-2-1-3-5-10)12(15)14-6-8-16-9-7-14/h1-5,11H,6-9H2
• InChIKey: FCAFIWSACLLPGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(morpholin-4-yl)-2-phenylethan-1-one
• IUPAC Traditional name: 2-chloro-1-(morpholin-4-yl)-2-phenylethanone
• Synonyms: 4-[chloro(phenyl)acetyl]morpholine

Database IDs

• CAS Number: 18504-71-7
• MDL Number: MFCD06655932
• PubChem SID: 164305503
• PubChem CID: 4962514

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6723366
• LogD (pH = 7.4): 1.6723366
• Log P: 1.6723366
• Molar Refractivity: 62.4449 cm^3
• Polarizability: 24.389791 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 3.087

Product Information

• Purity: 95%