2-(2-bromo-4,5-diethoxyphenyl)acetonitrile

• ChemBase ID: 249736
• Molecular Formular: C12H14BrNO2
• Molecular Mass: 284.14906
• Monoisotopic Mass: 283.02079069
• SMILES: c1c(c(cc(c1OCC)OCC)CC#N)Br
• Canonical SMILES: CCOc1cc(CC#N)c(cc1OCC)Br
• InChI: InChI=1S/C12H14BrNO2/c1-3-15-11-7-9(5-6-14)10(13)8-12(11)16-4-2/h7-8H,3-5H2,1-2H3
• InChIKey: UVTUFXSNVAFMGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-4,5-diethoxyphenyl)acetonitrile
• IUPAC Traditional name: 2-(2-bromo-4,5-diethoxyphenyl)acetonitrile
• Synonyms: (2-bromo-4,5-diethoxyphenyl)acetonitrile

Database IDs

• MDL Number: MFCD07324821
• PubChem SID: 164305646
• PubChem CID: 4962639

CALCULATED PROPERTIES

• Acid pKa: 13.006737
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.835969
• LogD (pH = 7.4): 2.835968
• Log P: 2.835969
• Molar Refractivity: 66.3913 cm^3
• Polarizability: 25.386358 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 70°C
• Hydrophobicity(logP): 3.214

Product Information

• Purity: 95%