5-bromo-2,3-dimethoxybenzonitrile

• ChemBase ID: 812327
• Molecular Formular: C9H8BrNO2
• Molecular Mass: 242.06932
• Monoisotopic Mass: 240.9738405
• SMILES: C(#N)c1c(c(cc(c1)Br)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1C#N)Br
• InChI: InChI=1S/C9H8BrNO2/c1-12-8-4-7(10)3-6(5-11)9(8)13-2/h3-4H,1-2H3
• InChIKey: NSLPEHVFBDYXDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,3-dimethoxybenzonitrile
• IUPAC Traditional name: 5-bromo-2,3-dimethoxybenzonitrile
• Synonyms: 5-BROMO-2,3-DIMETHOXY-BENZONITRILE

Database IDs

• CAS Number: 164670-73-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.282752
• LogD (pH = 7.4): 2.282752
• Log P: 2.282752
• Molar Refractivity: 52.3288 cm^3
• Polarizability: 20.088493 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%