4-bromo-N,2-diethylaniline

• ChemBase ID: 297521
• Molecular Formular: C10H14BrN
• Molecular Mass: 228.12886
• Monoisotopic Mass: 227.03096145
• SMILES: CCc1cc(ccc1NCC)Br
• Canonical SMILES: CCNc1ccc(cc1CC)Br
• InChI: InChI=1S/C10H14BrN/c1-3-8-7-9(11)5-6-10(8)12-4-2/h5-7,12H,3-4H2,1-2H3
• InChIKey: BDJLKPUFQWYGBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N,2-diethylaniline
• IUPAC Traditional name: 4-bromo-N,2-diethylaniline
• Synonyms: 4-Bromo-N,2-diethylaniline; 4-溴-N,2-二乙基苯胺

Database IDs

• CAS Number: 81090-37-1
• MDL Number: MFCD00204183
• PubChem SID: 180683052
• PubChem CID: 23053415

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4760275
• LogD (pH = 7.4): 3.5288575
• Log P: 3.5295746
• Molar Refractivity: 58.2654 cm^3
• Polarizability: 21.468714 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A