4-phenylmorpholin-3-one

• ChemBase ID: 51917
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: N1(C(=O)COCC1)c1ccccc1
• Canonical SMILES: O=C1COCCN1c1ccccc1
• InChI: InChI=1S/C10H11NO2/c12-10-8-13-7-6-11(10)9-4-2-1-3-5-9/h1-5H,6-8H2
• InChIKey: SIWXCJHUZAEIAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylmorpholin-3-one
• IUPAC Traditional name: 4-phenylmorpholin-3-one
• Synonyms: 4-Phenylmorpholin-3-one

Database IDs

• CAS Number: 29518-11-4
• MDL Number: MFCD00624822
• PubChem SID: 162056680
• PubChem CID: 5153080

CALCULATED PROPERTIES

• Acid pKa: 15.857606
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7293758
• LogD (pH = 7.4): 0.7293758
• Log P: 0.7293758
• Molar Refractivity: 48.5213 cm^3
• Polarizability: 18.854998 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116 °C; 114-116°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%