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

• ChemBase ID: 53982
• Molecular Formular: C12H14Cl2N2O
• Molecular Mass: 273.15836
• Monoisotopic Mass: 272.04831844
• SMILES: c1c(ccc(c1)C(N1CCOCC1)C#N)Cl.Cl
• Canonical SMILES: N#CC(c1ccc(cc1)Cl)N1CCOCC1.Cl
• InChI: InChI=1S/C12H13ClN2O.ClH/c13-11-3-1-10(2-4-11)12(9-14)15-5-7-16-8-6-15;/h1-4,12H,5-8H2;1H
• InChIKey: LYSXTMKQRKQXHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 33599-26-7
• MDL Number: MFCD11052434
• PubChem SID: 162058745
• PubChem CID: 50998871

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%