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

• ChemBase ID: 33638
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: N1(C(C#N)c2ccccc2)CCOCC1
• Canonical SMILES: N#CC(c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C12H14N2O/c13-10-12(11-4-2-1-3-5-11)14-6-8-15-9-7-14/h1-5,12H,6-9H2
• InChIKey: MWZPYQLYZXTCLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-2-phenylacetonitrile
• IUPAC Traditional name: 2-(morpholin-4-yl)-2-phenylacetonitrile
• Synonyms: alpha-(4-Morpholino)phenylacetonitrile; alpha-(4-Morpholinyl)phenylacetonitrile; 2-(morpholin-4-yl)-2-phenylacetonitrile; Morpholin-4-yl(phenyl)acetonitrile; 2-morpholino-2-phenylacetonitrile; α-(4-吗啉基)苯乙腈

Database IDs

• CAS Number: 15190-10-0
• EC Number: 239-242-9
• MDL Number: MFCD00014619
• Beilstein Number: 181704
• PubChem SID: 160996945
• PubChem CID: 85812

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

Physical Property

• Melting Point: 67-71°C; 68 - 70°C
• Hydrophobicity(logP): 1.357

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/22-36/37/38
• Safety Statements: 26-36/37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H332-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98+%