3-(morpholin-4-yl)-1-phenylpropan-1-one hydrochloride

• ChemBase ID: 295891
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: c1ccc(cc1)C(=O)CCN1CCOCC1.Cl
• Canonical SMILES: O=C(c1ccccc1)CCN1CCOCC1.Cl
• InChI: InChI=1S/C13H17NO2.ClH/c15-13(12-4-2-1-3-5-12)6-7-14-8-10-16-11-9-14;/h1-5H,6-11H2;1H
• InChIKey: BEUAFINDWSQCGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-yl)-1-phenylpropan-1-one hydrochloride
• IUPAC Traditional name: 3-(morpholin-4-yl)-1-phenylpropan-1-one hydrochloride
• Synonyms: 3-(4-Morpholino)propiophenone hydrochloride; 3-(4-Morpholinyl)propiophenone hydrochloride; 3-(4-吗啉基)苯丙酮 盐酸

Database IDs

• CAS Number: 1020-16-2
• EC Number: 213-815-3
• MDL Number: MFCD00035332
• Beilstein Number: 3723608
• PubChem SID: 180681422
• PubChem CID: 3083670

CALCULATED PROPERTIES

• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.705797
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.62017006
• LogD (pH = 7.4): 1.4111748
• Log P: 1.4409041
• Molar Refractivity: 63.6637 cm^3
• Polarizability: 24.760279 Å^3

PROPERTIES

Physical Property

• Melting Point: 180-182°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%

REFERENCES

• Mannich base equivalent to the readily polymerized phenyl vinyl ketone.