4-[(4-bromo-3-fluorophenyl)methyl]morpholine

• ChemBase ID: 301122
• Molecular Formular: C11H13BrFNO
• Molecular Mass: 274.1294232
• Monoisotopic Mass: 273.01645426
• SMILES: c1cc(c(cc1CN1CCOCC1)F)Br
• Canonical SMILES: Brc1ccc(cc1F)CN1CCOCC1
• InChI: InChI=1S/C11H13BrFNO/c12-10-2-1-9(7-11(10)13)8-14-3-5-15-6-4-14/h1-2,7H,3-6,8H2
• InChIKey: AXLRZCPFGFYXIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-bromo-3-fluorophenyl)methyl]morpholine
• IUPAC Traditional name: 4-[(4-bromo-3-fluorophenyl)methyl]morpholine
• Synonyms: 4-(4-Bromo-3-fluorobenzyl)morpholine

Database IDs

• MDL Number: MFCD15526848

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5276434
• LogD (pH = 7.4): 2.6064928
• Log P: 2.6075966
• Molar Refractivity: 61.5144 cm^3
• Polarizability: 23.55886 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 96%