4-methyl-2-(morpholin-4-yl)benzonitrile

• ChemBase ID: 236889
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: c1(N2CCOCC2)c(C#N)ccc(c1)C
• Canonical SMILES: N#Cc1ccc(cc1N1CCOCC1)C
• InChI: InChI=1S/C12H14N2O/c1-10-2-3-11(9-13)12(8-10)14-4-6-15-7-5-14/h2-3,8H,4-7H2,1H3
• InChIKey: BKRFXPXORODWEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16704993
• PubChem SID: 164292799
• PubChem CID: 55209104

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2323067
• LogD (pH = 7.4): 2.2323067
• Log P: 2.2323067
• Molar Refractivity: 60.3239 cm^3
• Polarizability: 22.39035 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 1.926

Product Information

• Purity: 95%