2-(3,4-dichlorophenyl)-2-(morpholin-4-yl)acetonitrile hydrochloride

• ChemBase ID: 54061
• Molecular Formular: C12H13Cl3N2O
• Molecular Mass: 307.60342
• Monoisotopic Mass: 306.00934609
• SMILES: c1(c(ccc(c1)C(N1CCOCC1)C#N)Cl)Cl.Cl
• Canonical SMILES: N#CC(c1ccc(c(c1)Cl)Cl)N1CCOCC1.Cl
• InChI: InChI=1S/C12H12Cl2N2O.ClH/c13-10-2-1-9(7-11(10)14)12(8-15)16-3-5-17-6-4-16;/h1-2,7,12H,3-6H2;1H
• InChIKey: MOFIJIHSEUEUED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)-2-(morpholin-4-yl)acetonitrile hydrochloride
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)-2-(morpholin-4-yl)acetonitrile hydrochloride
• Synonyms: (3,4-Dichloro-phenyl)-morpholin-4-yl-acetonitrile hydrochloride

Database IDs

• MDL Number: MFCD11052444
• PubChem SID: 162058824
• PubChem CID: 50998901

CALCULATED PROPERTIES

• Acid pKa: 14.090563
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6520672
• LogD (pH = 7.4): 2.6521192
• Log P: 2.6521199
• Molar Refractivity: 68.094 cm^3
• Polarizability: 26.51171 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+%