3-[2-(morpholin-4-yl)ethoxy]benzonitrile

• ChemBase ID: 87993
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: O1CCN(CC1)CCOc1cccc(c1)C#N
• Canonical SMILES: N#Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C13H16N2O2/c14-11-12-2-1-3-13(10-12)17-9-6-15-4-7-16-8-5-15/h1-3,10H,4-9H2
• InChIKey: ODIXJITZUFPSSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(morpholin-4-yl)ethoxy]benzonitrile
• IUPAC Traditional name: 3-[2-(morpholin-4-yl)ethoxy]benzonitrile
• Synonyms: 3-(2-morpholin-4-ylethoxy)benzonitrile; 3-(2-Morpholin-4-ylethoxy)benzonitrile 97%

Database IDs

• CAS Number: 857284-09-4
• MDL Number: MFCD07772848
• PubChem SID: 162075033
• PubChem CID: 7164626

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.41147158
• LogD (pH = 7.4): 1.4177759
• Log P: 1.4718148
• Molar Refractivity: 65.3364 cm^3
• Polarizability: 25.372852 Å^3
• Polar Surface Area: 45.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%