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

• ChemBase ID: 101006
• Molecular Formular: C12H13ClN2O
• Molecular Mass: 236.69742
• Monoisotopic Mass: 236.07164073
• SMILES: N1(C(C#N)c2ccc(cc2)Cl)CCOCC1
• Canonical SMILES: N#CC(c1ccc(cc1)Cl)N1CCOCC1
• InChI: InChI=1S/C12H13ClN2O/c13-11-3-1-10(2-4-11)12(9-14)15-5-7-16-8-6-15/h1-4,12H,5-8H2
• InChIKey: YBUDMLBUDBGODD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 33599-26-7
• MDL Number: MFCD00173106
• PubChem SID: 162087474
• PubChem CID: 591795

CALCULATED PROPERTIES

• Acid pKa: 14.58244
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.047751
• LogD (pH = 7.4): 2.0480711
• Log P: 2.0480752
• Molar Refractivity: 63.2892 cm^3
• Polarizability: 24.573648 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%