2-(4-bromophenyl)-2-methoxyacetonitrile

• ChemBase ID: 240680
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: N#CC(c1ccc(cc1)Br)OC
• Canonical SMILES: COC(c1ccc(cc1)Br)C#N
• InChI: InChI=1S/C9H8BrNO/c1-12-9(6-11)7-2-4-8(10)5-3-7/h2-5,9H,1H3
• InChIKey: CZQYQMKOEJRUAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-2-methoxyacetonitrile
• IUPAC Traditional name: 2-(4-bromophenyl)-2-methoxyacetonitrile
• Synonyms: 2-(4-bromophenyl)-2-methoxyacetonitrile

Database IDs

• MDL Number: MFCD21684467
• PubChem SID: 164296590
• PubChem CID: 66071532

CALCULATED PROPERTIES

• Acid pKa: 15.028345
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3656635
• LogD (pH = 7.4): 2.3656635
• Log P: 2.3656635
• Molar Refractivity: 50.0571 cm^3
• Polarizability: 19.205622 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.086

Product Information

• Purity: 95%