4-(4-isocyanatophenyl)morpholine

• ChemBase ID: 279141
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: N1(c2ccc(N=C=O)cc2)CCOCC1
• Canonical SMILES: O=C=Nc1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C11H12N2O2/c14-9-12-10-1-3-11(4-2-10)13-5-7-15-8-6-13/h1-4H,5-8H2
• InChIKey: BJSOSHBGDPCFLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-isocyanatophenyl)morpholine
• IUPAC Traditional name: 4-(4-isocyanatophenyl)morpholine
• Synonyms: 4-(4-isocyanatophenyl)morpholine

Database IDs

• MDL Number: MFCD09608103
• PubChem SID: 164335051
• PubChem CID: 22348363

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7723434
• LogD (pH = 7.4): 1.7723448
• Log P: 1.7723448
• Molar Refractivity: 58.6331 cm^3
• Polarizability: 21.116545 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.911

Product Information

• Purity: 95%