2-(morpholin-4-yl)benzonitrile

• ChemBase ID: 88663
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: N1(c2c(cccc2)C#N)CCOCC1
• Canonical SMILES: N#Cc1ccccc1N1CCOCC1
• InChI: InChI=1S/C11H12N2O/c12-9-10-3-1-2-4-11(10)13-5-7-14-8-6-13/h1-4H,5-8H2
• InChIKey: KSUYFCSSOHFITQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)benzonitrile
• IUPAC Traditional name: 2-(morpholin-4-yl)benzonitrile
• Synonyms: 2-(4-Morpholino)benzonitrile; 2-(morpholin-4-yl)benzonitrile

Database IDs

• MDL Number: MFCD01313390
• PubChem SID: 162075584
• PubChem CID: 2737012

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7188854
• LogD (pH = 7.4): 1.7188854
• Log P: 1.7188854
• Molar Refractivity: 55.2827 cm^3
• Polarizability: 20.62611 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-50°C; 49 - 50°C
• Hydrophobicity(logP): 1.791

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%