4-(morpholin-4-yl)benzonitrile

• ChemBase ID: 90354
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: N1(c2ccc(cc2)C#N)CCOCC1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C11H12N2O/c12-9-10-1-3-11(4-2-10)13-5-7-14-8-6-13/h1-4H,5-8H2
• InChIKey: ZSCUWVQXQDCSRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholin-4-yl)benzonitrile
• IUPAC Traditional name: 4-(morpholin-4-yl)benzonitrile
• Synonyms: 4-(morpholin-4-yl)benzonitrile; 4-(4-Cyanobenzene)morpholine; (Morpholin-4-yl)benzonitrile 97%; 4-morpholinobenzonitrile

Database IDs

• CAS Number: 10282-31-2
• MDL Number: MFCD00100115
• PubChem SID: 162077171
• PubChem CID: 394808

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7188853
• LogD (pH = 7.4): 1.7188854
• Log P: 1.7188854
• Molar Refractivity: 55.2827 cm^3
• Polarizability: 20.623924 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.791

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%; 97%