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

• ChemBase ID: 112690
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: CC(=O)c1ccc(cc1)N1CCOCC1
• Canonical SMILES: CC(=O)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C12H15NO2/c1-10(14)11-2-4-12(5-3-11)13-6-8-15-9-7-13/h2-5H,6-9H2,1H3
• InChIKey: AKQWEDMTPCAESO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(morpholin-4-yl)phenyl]ethan-1-one
• IUPAC Traditional name: acetophenone, 4'-morpholino-
• Synonyms: p-MORPHOLINO ACETOPHENONE; 4′-Morpholinoacetophenone; 1-(4-Morpholinophenyl)ethanone; 1-[4-(morpholin-4-yl)phenyl]ethan-1-one; 4′-吗啉基苯乙酮

Database IDs

• CAS Number: 39910-98-0
• EC Number: 254-698-9
• MDL Number: MFCD00006168
• PubChem SID: 162097816; 24847301
• PubChem CID: 38362

CALCULATED PROPERTIES

• Acid pKa: 16.5611
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4204357
• LogD (pH = 7.4): 1.4204367
• Log P: 1.4204367
• Molar Refractivity: 59.9639 cm^3
• Polarizability: 22.52882 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C; 96-98 °C(lit.)
• Hydrophobicity(logP): 1.712

Safety Information

• RTECS: AM9486200
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 99%
• Empirical Formula (Hill Notation): C12H15NO2

DETAILS

MP Biomedicals - 05225311

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 119865

Packaging
5 g in glass bottle