2-(morpholin-4-yl)-2-phenylacetonitrile hydrochloride

• ChemBase ID: 54275
• Molecular Formular: C12H15ClN2O
• Molecular Mass: 238.7133
• Monoisotopic Mass: 238.08729079
• SMILES: N1(CCOCC1)C(c1ccccc1)C#N.Cl
• Canonical SMILES: N#CC(c1ccccc1)N1CCOCC1.Cl
• InChI: InChI=1S/C12H14N2O.ClH/c13-10-12(11-4-2-1-3-5-11)14-6-8-15-9-7-14;/h1-5,12H,6-9H2;1H
• InChIKey: GEBQXLUULYZUNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11052411
• PubChem SID: 162059038
• PubChem CID: 50998883

CALCULATED PROPERTIES

• Acid pKa: 14.890036
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4399593
• LogD (pH = 7.4): 1.4439791
• Log P: 1.4440306
• Molar Refractivity: 58.4844 cm^3
• Polarizability: 22.703733 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+%