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

• ChemBase ID: 84978
• Molecular Formular: C12H16BrNO
• Molecular Mass: 270.16554
• Monoisotopic Mass: 269.04152614
• SMILES: N(c1ccc(cc1)C(=O)CBr)(CC)CC
• Canonical SMILES: CCN(c1ccc(cc1)C(=O)CBr)CC
• InChI: InChI=1S/C12H16BrNO/c1-3-14(4-2)11-7-5-10(6-8-11)12(15)9-13/h5-8H,3-4,9H2,1-2H3
• InChIKey: ALTMCDJIFXTEPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[4-(diethylamino)phenyl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[4-(diethylamino)phenyl]ethanone
• Synonyms: 4-(Diethylamino)phenacyl bromide; 2-Bromo-4'-(diethylamino)acetophenone; 2-Bromo-1-[4-(diethylamino)phenyl]ethan-1-one; 4-(N,N-Diethylamino)phenacyl bromide; 2-溴-4'-(二乙基氨基)苯乙酮

Database IDs

• CAS Number: 207986-25-2
• EC Number: 000-000-0
• MDL Number: MFCD00151798
• Beilstein Number: 7921481
• PubChem SID: 162072094
• PubChem CID: 2795030

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.0751252
• Log P: 3.0753922
• Molar Refractivity: 68.1233 cm^3
• Polarizability: 25.215696 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.970763
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0546868

PROPERTIES

Physical Property

• Melting Point: 50-52°C

Safety Information

• Storage Warning: Irritant
• 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%