4-(morpholine-4-carbonyl)benzonitrile

• ChemBase ID: 253240
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: C(=O)(N1CCOCC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C12H12N2O2/c13-9-10-1-3-11(4-2-10)12(15)14-5-7-16-8-6-14/h1-4H,5-8H2
• InChIKey: YAKOUCKNNNLXIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholine-4-carbonyl)benzonitrile
• IUPAC Traditional name: 4-(morpholine-4-carbonyl)benzonitrile
• Synonyms: 4-(morpholin-4-ylcarbonyl)benzonitrile

Database IDs

• CAS Number: 87294-97-1
• MDL Number: MFCD02293747
• PubChem SID: 164309150
• PubChem CID: 16071203

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9088337
• LogD (pH = 7.4): 0.908834
• Log P: 0.908834
• Molar Refractivity: 59.7259 cm^3
• Polarizability: 22.333078 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 0.38

Product Information

• Purity: 95%