1-[4-(4-methoxyphenoxy)phenyl]ethan-1-one

• ChemBase ID: 81378
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: O=C(c1ccc(cc1)Oc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)Oc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C15H14O3/c1-11(16)12-3-5-14(6-4-12)18-15-9-7-13(17-2)8-10-15/h3-10H,1-2H3
• InChIKey: ICXPZMQQZWKKMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-methoxyphenoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(4-methoxyphenoxy)phenyl]ethanone
• Synonyms: 1-[4-(4-Methoxyphenoxy)phenyl]ethan-1-one; 4-Acetyl-4'-methoxydiphenyl ether; 4'-(4-Methoxyphenoxy)acetophenone; 4'-(4-Methoxyphenoxy)acetophenone; 4-Acetyl-4'-methoxydiphenyl ether; 4-乙酰-4'-甲氧基二苯醚

Database IDs

• CAS Number: 54916-28-8
• EC Number: 000-000-0
• MDL Number: MFCD00052928
• Beilstein Number: 2115929
• PubChem SID: 162068497
• PubChem CID: 2777253

CALCULATED PROPERTIES

• Acid pKa: 16.208227
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8735092
• LogD (pH = 7.4): 2.8735092
• Log P: 2.8735092
• Molar Refractivity: 69.1648 cm^3
• Polarizability: 26.90524 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-58°C
• Boiling Point: 198-201°C/2mm

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 97%