2-(2-chlorophenyl)-2-(morpholin-4-yl)acetonitrile

• ChemBase ID: 240086
• Molecular Formular: C12H13ClN2O
• Molecular Mass: 236.69742
• Monoisotopic Mass: 236.07164073
• SMILES: C(c1c(Cl)cccc1)(N1CCOCC1)C#N
• Canonical SMILES: N#CC(c1ccccc1Cl)N1CCOCC1
• InChI: InChI=1S/C12H13ClN2O/c13-11-4-2-1-3-10(11)12(9-14)15-5-7-16-8-6-15/h1-4,12H,5-8H2
• InChIKey: WCGTVEDYSDLRPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-2-(morpholin-4-yl)acetonitrile
• IUPAC Traditional name: 2-(2-chlorophenyl)-2-(morpholin-4-yl)acetonitrile
• Synonyms: 2-(2-chlorophenyl)-2-(morpholin-4-yl)acetonitrile

Database IDs

• MDL Number: MFCD00173632
• PubChem SID: 164295996
• PubChem CID: 3810475

CALCULATED PROPERTIES

• Acid pKa: 13.741134
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0477352
• LogD (pH = 7.4): 2.048071
• Log P: 2.0480752
• Molar Refractivity: 63.2892 cm^3
• Polarizability: 24.580261 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.07

Product Information

• Purity: 95%