4-[2-(morpholin-4-yl)ethoxy]benzonitrile

• ChemBase ID: 101254
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: N#Cc1ccc(cc1)OCCN1CCOCC1
• Canonical SMILES: N#Cc1ccc(cc1)OCCN1CCOCC1
• InChI: InChI=1S/C13H16N2O2/c14-11-12-1-3-13(4-2-12)17-10-7-15-5-8-16-9-6-15/h1-4H,5-10H2
• InChIKey: KQTJRPZKCNRDQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(morpholin-4-yl)ethoxy]benzonitrile
• IUPAC Traditional name: 4-[2-(morpholin-4-yl)ethoxy]benzonitrile
• Synonyms: 4-(2-morpholin-4-ylethoxy)benzonitrile

Database IDs

• CAS Number: 34334-04-8
• MDL Number: MFCD07772850
• PubChem SID: 162087055
• PubChem CID: 2994074

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.39840218
• LogD (pH = 7.4): 1.4160732
• Log P: 1.4718148
• Molar Refractivity: 65.3364 cm^3
• Polarizability: 25.372057 Å^3
• Polar Surface Area: 45.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%