4-benzoyl-N,N-diethylaniline

• ChemBase ID: 150755
• Molecular Formular: C17H19NO
• Molecular Mass: 253.33886
• Monoisotopic Mass: 253.14666423
• SMILES: CCN(CC)c1ccc(cc1)C(=O)c1ccccc1
• Canonical SMILES: CCN(c1ccc(cc1)C(=O)c1ccccc1)CC
• InChI: InChI=1S/C17H19NO/c1-3-18(4-2)16-12-10-15(11-13-16)17(19)14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3
• InChIKey: IDLJKTNBZKSHIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoyl-N,N-diethylaniline
• IUPAC Traditional name: 4-benzoyl-N,N-diethylaniline
• Synonyms: 4-(Diethylamino)benzophenone; 4-(二乙氨基)二苯甲酮

Database IDs

• CAS Number: 18127-87-2
• MDL Number: MFCD00274308
• PubChem SID: 24869042; 162244915
• PubChem CID: 226270

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2293653
• LogD (pH = 7.4): 4.2539363
• Log P: 4.2542586
• Molar Refractivity: 80.5593 cm^3
• Polarizability: 30.528595 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-79 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%
• Linear Formula: (C2H5)2NC6H4COC6H5

DETAILS

Sigma Aldrich - 455237

Packaging
5 g in glass bottle