6-(4-chlorophenyl)morpholin-3-one

• ChemBase ID: 39909
• Molecular Formular: C10H10ClNO2
• Molecular Mass: 211.6449
• Monoisotopic Mass: 211.04000625
• SMILES: N1C(=O)COC(c2ccc(cc2)Cl)C1
• Canonical SMILES: O=C1NCC(OC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H10ClNO2/c11-8-3-1-7(2-4-8)9-5-12-10(13)6-14-9/h1-4,9H,5-6H2,(H,12,13)
• InChIKey: BCNWIRMTWXDCOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-chlorophenyl)morpholin-3-one
• IUPAC Traditional name: 6-(4-chlorophenyl)morpholin-3-one
• Synonyms: 6-(4-Chlorophenyl)-3-morpholinone; 6-(4-Chlorophenyl)-3-oxomorpholine; 6-(4-Chlorophenyl)morpholin-3-one

Database IDs

• CAS Number: 5196-95-2
• MDL Number: MFCD06797375
• PubChem SID: 161003216
• PubChem CID: 2763361

CALCULATED PROPERTIES

• Acid pKa: 11.768155
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2360259
• LogD (pH = 7.4): 1.2360096
• Log P: 1.2360262
• Molar Refractivity: 52.9346 cm^3
• Polarizability: 20.763487 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 145 °C; 142-145°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%