4-[(3-bromophenyl)methyl]morpholine

• ChemBase ID: 87938
• Molecular Formular: C11H14BrNO
• Molecular Mass: 256.13896
• Monoisotopic Mass: 255.02587607
• SMILES: O1CCN(Cc2cc(ccc2)Br)CC1
• Canonical SMILES: Brc1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C11H14BrNO/c12-11-3-1-2-10(8-11)9-13-4-6-14-7-5-13/h1-3,8H,4-7,9H2
• InChIKey: DQGAMPWGTUCNGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-bromophenyl)methyl]morpholine
• IUPAC Traditional name: 4-[(3-bromophenyl)methyl]morpholine
• Synonyms: 4-(3-Bromobenzyl)morpholine

Database IDs

• CAS Number: 364793-82-8
• MDL Number: MFCD00979456
• PubChem SID: 162074978
• PubChem CID: 783082

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1400914
• LogD (pH = 7.4): 2.4588523
• Log P: 2.4648948
• Molar Refractivity: 61.298 cm^3
• Polarizability: 23.76091 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%