N,N-diethylbenzamide

• ChemBase ID: 302086
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: CCN(CC)C(=O)c1ccccc1
• Canonical SMILES: CCN(C(=O)c1ccccc1)CC
• InChI: InChI=1S/C11H15NO/c1-3-12(4-2)11(13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
• InChIKey: JLNGEXDJAQASHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethylbenzamide
• IUPAC Traditional name: N,N-diethylbenzamide
• Synonyms: N,N-Diethylbenzamide; N,N-二乙基苯甲酰胺

Database IDs

• CAS Number: 1696-17-9
• EC Number: 216-912-9
• MDL Number: MFCD00026726
• Beilstein Number: 1909505

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.984854
• LogD (pH = 7.4): 1.9848541
• Log P: 1.9848541
• Molar Refractivity: 54.427 cm^3
• Polarizability: 20.52868 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-32°C
• Boiling Point: 146-150°C/15mm
• Flash Point: >100°C(212°F)

Safety Information

• RTECS: CV4202000
• European Hazard Symbols: X
• Risk Statements: 21/22
• Safety Statements: 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H312
• GHS Precautionary statements: P280-P302+P352-P322-P301+P312-P312-P501A

Product Information

• Purity: 99%

REFERENCES

• For a review of the direct lithiation of aromatic tert-amides, see: Acc. Chem. Res., 15, 306 (1982).
• Attempts to lithiate aromatic dimethylamides tend to give ketones by displacement of the dimethylamino group. For lithiation of the diethyl- or diisopropylamides with subsequent alkylation or reaction with carbonyl compounds to give lactones, see: J. Org. Chem., 42, 1823 (1977):