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

• ChemBase ID: 302332
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: CCN(CC)c1ccc(cc1)C(=O)C
• Canonical SMILES: CCN(c1ccc(cc1)C(=O)C)CC
• InChI: InChI=1S/C12H17NO/c1-4-13(5-2)12-8-6-11(7-9-12)10(3)14/h6-9H,4-5H2,1-3H3
• InChIKey: HMIBQFXWSUBFTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(diethylamino)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(diethylamino)phenyl]ethanone
• Synonyms: 4'-Diethylaminoacetophenone; 对二乙氨基苯乙酮

Database IDs

• CAS Number: 5520-66-1
• MDL Number: MFCD00043651
• Beilstein Number: 2093988

CALCULATED PROPERTIES

• Acid pKa: 16.566973
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3278527
• LogD (pH = 7.4): 2.3522332
• Log P: 2.3525531
• Molar Refractivity: 60.3866 cm^3
• Polarizability: 22.578135 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-49°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%

REFERENCES

• Used in synthesis of photocurable coatings and inks; coloring materials for recording media and dyestuffs.