4-[(2-bromophenyl)methyl]morpholine

• ChemBase ID: 87937
• Molecular Formular: C11H14BrNO
• Molecular Mass: 256.13896
• Monoisotopic Mass: 255.02587607
• SMILES: O1CCN(Cc2c(cccc2)Br)CC1
• Canonical SMILES: Brc1ccccc1CN1CCOCC1
• InChI: InChI=1S/C11H14BrNO/c12-11-4-2-1-3-10(11)9-13-5-7-14-8-6-13/h1-4H,5-9H2
• InChIKey: RFCVOGXWQWZLPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-bromophenyl)methyl]morpholine
• IUPAC Traditional name: 4-[(2-bromophenyl)methyl]morpholine
• Synonyms: 4-(2-Bromobenzyl)morpholine

Database IDs

• CAS Number: 91130-51-7
• MDL Number: MFCD00979294
• PubChem SID: 162074977
• PubChem CID: 2845477

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0656476
• LogD (pH = 7.4): 2.4567258
• Log P: 2.4648948
• Molar Refractivity: 61.298 cm^3
• Polarizability: 23.761726 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%