4-[(3-iodophenyl)methyl]morpholine

• ChemBase ID: 88012
• Molecular Formular: C11H14INO
• Molecular Mass: 303.13943
• Monoisotopic Mass: 303.01201207
• SMILES: O1CCN(Cc2cc(ccc2)I)CC1
• Canonical SMILES: Ic1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C11H14INO/c12-11-3-1-2-10(8-11)9-13-4-6-14-7-5-13/h1-3,8H,4-7,9H2
• InChIKey: AXOCSNJJTDANIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-iodophenyl)methyl]morpholine
• IUPAC Traditional name: 4-[(3-iodophenyl)methyl]morpholine
• Synonyms: 4-(3-Iodobenzyl)morpholine

Database IDs

• CAS Number: 731812-03-6
• MDL Number: MFCD06797855
• PubChem SID: 162075052
• PubChem CID: 17750318

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4656909
• LogD (pH = 7.4): 2.6226685
• Log P: 2.6250865
• Molar Refractivity: 67.0377 cm^3
• Polarizability: 26.089952 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-34°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%