3-(2-bromo-4,5-dimethoxyphenyl)propanenitrile

• ChemBase ID: 113066
• Molecular Formular: C11H12BrNO2
• Molecular Mass: 270.12248
• Monoisotopic Mass: 269.00514063
• SMILES: c1c(c(cc(c1OC)OC)CCC#N)Br
• Canonical SMILES: N#CCCc1cc(OC)c(cc1Br)OC
• InChI: InChI=1S/C11H12BrNO2/c1-14-10-6-8(4-3-5-13)9(12)7-11(10)15-2/h6-7H,3-4H2,1-2H3
• InChIKey: PKRKQYZQPMFUJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromo-4,5-dimethoxyphenyl)propanenitrile
• IUPAC Traditional name: 3-(2-bromo-4,5-dimethoxyphenyl)propanenitrile
• Synonyms: 3-(2-bromo-4,5-dimethoxyphenyl)propanenitrile

Database IDs

• CAS Number: 35249-62-8
• PubChem SID: 162097596
• PubChem CID: 320411

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5669217
• LogD (pH = 7.4): 2.5669217
• Log P: 2.5669217
• Molar Refractivity: 61.4951 cm^3
• Polarizability: 23.572435 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%