4-[(4-bromophenyl)methyl]morpholine

• ChemBase ID: 59493
• Molecular Formular: C11H14BrNO
• Molecular Mass: 256.13896
• Monoisotopic Mass: 255.02587607
• SMILES: N1(Cc2ccc(Br)cc2)CCOCC1
• Canonical SMILES: Brc1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C11H14BrNO/c12-11-3-1-10(2-4-11)9-13-5-7-14-8-6-13/h1-4H,5-9H2
• InChIKey: KWJZFQQTDGVBOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-bromophenyl)methyl]morpholine
• IUPAC Traditional name: 4-[(4-bromophenyl)methyl]morpholine
• Synonyms: 4-[(4-bromophenyl)methyl]morpholine; 4-(4-Bromobenzyl)morpholine

Database IDs

• CAS Number: 132833-51-3
• MDL Number: MFCD00979535
• PubChem SID: 162064256
• PubChem CID: 783503

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2086108
• LogD (pH = 7.4): 2.4605188
• Log P: 2.4648948
• Molar Refractivity: 61.298 cm^3
• Polarizability: 23.760883 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.752

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 98%