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

• ChemBase ID: 276893
• Molecular Formular: C12H13BrN2O
• Molecular Mass: 281.14842
• Monoisotopic Mass: 280.02112505
• SMILES: C(c1c(Br)cccc1)(N1CCOCC1)C#N
• Canonical SMILES: N#CC(c1ccccc1Br)N1CCOCC1
• InChI: InChI=1S/C12H13BrN2O/c13-11-4-2-1-3-10(11)12(9-14)15-5-7-16-8-6-15/h1-4,12H,5-8H2
• InChIKey: JDBWNHVPBRFVGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12064645
• PubChem SID: 164332803
• PubChem CID: 43802955

CALCULATED PROPERTIES

• Acid pKa: 13.982563
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.21262
• LogD (pH = 7.4): 2.212781
• Log P: 2.2127833
• Molar Refractivity: 66.1072 cm^3
• Polarizability: 25.48433 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.22

Product Information

• Purity: 95%